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(1r,3As,3br,5as,10as,10bs,12ar)-10a,12a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]thiazol-8-amine

HCID 240341
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Basic information

CAS
72029-36-8
Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc(N)sc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey
LTSUMDUBQDQHJC-JEFOESKRSA-N
Molecular formula
C28H46N2S
Average molar mass
442.7 g/mol
Monoisotopic mass
442.33817065

Names & identifiers

Preferred name
(1r,3As,3br,5as,10as,10bs,12ar)-10a,12a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]thiazol-8-amine
IUPAC
(1S,2S,10S,13R,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-6-amine

Names & synonyms

72029-36-8(1r,3as,3br,5as,10as,10bs,12ar)-10a,12a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]thiazol-8-amineNSC46481DTXSID90286553NSC-46481

Database identifiers

CAS
72029-36-8
PubChem CID
240341
DTXSID
DTXSID90286553

Properties

Computed structural properties

XLogP
9.9
Topological polar surface area
67.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
31
Formal charge
0
Complexity
651

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