Carbamic acid, heptyl-, 1-ethyl-1,2,3,3a,8,8a-hexahydro-3a-methylindeno(2,1-b)pyrrol-5-yl ester, cis-(+-)-, (R-(R,R))-2,3-bis((4-methylbenzoyl)oxy)butanedioate (1:1)

HCID 3072014

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Basic information

CAS: 139760-84-2
Standard SMILES: CCCCCCC(CC)N(C(=O)O)c1ccc2c(c1)[C@]1(C)CCN[C@@H]1C2.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: LTIUAMVKEJSGIP-XJDCPIKYSA-N
Molecular formula: C42H52N2O10
Average molar mass: 744.9 g/mol
Monoisotopic mass: 744.36219586

Names & identifiers

Preferred name: Carbamic acid, heptyl-, 1-ethyl-1,2,3,3a,8,8a-hexahydro-3a-methylindeno(2,1-b)pyrrol-5-yl ester, cis-(+-)-, (R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate (1:1)
IUPAC: [(3aR,8bS)-8b-methyl-2,3,3a,4-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl]-nonan-3-ylcarbamic acid;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

Names & synonyms

139760-84-2Carbamic acid, heptyl-, 1-ethyl-1,2,3,3a,8,8a-hexahydro-3a-methylindeno(2,1-b)pyrrol-5-yl ester, cis-(+-)-, (R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate (1:1)RefChem:332446DTXSID70930582(2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--[(3aS,8aR)-3a-methyl-1,2,3,3a,8,8a-hexahydroindeno[2,1-b]pyrrol-5-yl](nonan-3-yl)carbamic acid (1/1)2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--(3a-methyl-1,2,3,3a,8,8a-hexahydroindeno[2,1-b]pyrrol-5-yl)nonan-3-ylcarbamic acid (1/1)

Database identifiers

CAS: 139760-84-2
PubChem CID: 3072014
DTXSID: DTXSID70930582

Properties

Computed structural properties

Topological polar surface area: 180 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 17
Heavy atoms: 54
Formal charge: 0
Complexity: 1,020

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