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2',4'b,7,8',8',10'a-Hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5,7'-triol

HCID 153191
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Basic information

CAS
71106-25-7
Standard SMILES
Cc1cc(O)c(O)c2c1OC1(C2)[C@@H](C)CC[C@H]2C1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]12C
InChIKey
HJSZCMVJNUBOQM-ALIOYUSOSA-N
Molecular formula
C27H40O4
Average molar mass
428.6 g/mol
Monoisotopic mass
428.29265975

Overview

2',4'b,7,8',8',10'a-Hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5,7'-triol has been reported in Stypopodium flabelliforme with data available.

Names & identifiers

Preferred name
2',4'b,7,8',8',10'a-Hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5,7'-triol
IUPAC
(2S,4aS,4bR,7S,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,4',5'-triol

Names & synonyms

DTXSID30991417(2'S,4'aR,4'bS,7'S,8'aR)-2',4'b,7,8',8',10'a-Hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[[1]benzofuran-2,1'-phenanthrene]-4,5,7'-triol2',4'b,7,8',8',10'a-Hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5,7'-triol

Database identifiers

CAS
71106-25-7
PubChem CID
153191
DTXSID
DTXSID30991417

Properties

Computed structural properties

XLogP
6.5
Topological polar surface area
69.9 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
31
Formal charge
0
Complexity
722

Related reactions

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Compound notes

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