1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

C27H34N2 — CID 118900121

IUPAC1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESCC1CC[C@@]2(C)C(C=CC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1
InChIInChI=1S/C27H34N2/c1-18-12-14-26(2)19(16-18)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)29-17-28-23-6-4-5-7-24(23)29/h4-9,11,17-22H,10,12-16H2,1-3H3/t18?,19?,20?,21?,22?,26-,27-/m0/s1
InChIKeyJWYRZMQYMBEEPV-SQTJTQQRSA-N
MW386.58 g/mol
LogP6.94
Rot. Bonds1

About 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 118900121) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

Compound Name1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
PubChem CID118900121
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESCC1CC[C@@]2(C)C(C=CC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1
InChIInChI=1S/C27H34N2/c1-18-12-14-26(2)19(16-18)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)29-17-28-23-6-4-5-7-24(23)29/h4-9,11,17-22H,10,12-16H2,1-3H3/t18?,19?,20?,21?,22?,26-,27-/m0/s1
InChIKeyJWYRZMQYMBEEPV-SQTJTQQRSA-N
XLogP6.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The IUPAC name of 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 118900121) is 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.
What is the SMILES notation for 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The canonical SMILES for 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is CC1CC[C@@]2(C)C(C=CC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1.
What is the InChIKey of 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The InChIKey is JWYRZMQYMBEEPV-SQTJTQQRSA-N. The full InChI is InChI=1S/C27H34N2/c1-18-12-14-26(2)19(16-18)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)29-17-28-23-6-4-5-7-24(23)29/h4-9,11,17-22H,10,12-16H2,1-3H3/t18?,19?,20?,21?,22?,26-,27-/m0/s1.
What are the key properties of 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 386.58 g/mol, XLogP of 6.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 118900121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).