(9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene

C29H29BrO — CID 160957428

IUPAC(9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
SMILESCOc1ccc(Br)c2c1C13c4c(C)ccc(C)c4C[C@@H]1CC(c1ccccc1)C[C@H]3C2
InChIInChI=1S/C29H29BrO/c1-17-9-10-18(2)27-23(17)15-21-13-20(19-7-5-4-6-8-19)14-22-16-24-25(30)11-12-26(31-3)28(24)29(21,22)27/h4-12,20-22H,13-16H2,1-3H3/t20?,21-,22-,29?/m0/s1
InChIKeySWOOSKDILLVZPJ-DURLKSDMSA-N
MW473.45 g/mol
LogP7.28
Rot. Bonds2

About (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene

(9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene (PubChem CID 160957428) has the molecular formula C29H29BrO and a molecular weight of 473.45 g/mol. Its IUPAC name is (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene.

Molecular Properties

Compound Name(9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
PubChem CID160957428
Molecular FormulaC29H29BrO
Molecular Weight473.45 g/mol
Exact Mass472.14
IUPAC Name(9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
SMILESCOc1ccc(Br)c2c1C13c4c(C)ccc(C)c4C[C@@H]1CC(c1ccccc1)C[C@H]3C2
InChIInChI=1S/C29H29BrO/c1-17-9-10-18(2)27-23(17)15-21-13-20(19-7-5-4-6-8-19)14-22-16-24-25(30)11-12-26(31-3)28(24)29(21,22)27/h4-12,20-22H,13-16H2,1-3H3/t20?,21-,22-,29?/m0/s1
InChIKeySWOOSKDILLVZPJ-DURLKSDMSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
The IUPAC name of (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene (CID 160957428) is (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene.
What is the SMILES notation for (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
The canonical SMILES for (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene is COc1ccc(Br)c2c1C13c4c(C)ccc(C)c4C[C@@H]1CC(c1ccccc1)C[C@H]3C2.
What is the InChIKey of (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
The InChIKey is SWOOSKDILLVZPJ-DURLKSDMSA-N. The full InChI is InChI=1S/C29H29BrO/c1-17-9-10-18(2)27-23(17)15-21-13-20(19-7-5-4-6-8-19)14-22-16-24-25(30)11-12-26(31-3)28(24)29(21,22)27/h4-12,20-22H,13-16H2,1-3H3/t20?,21-,22-,29?/m0/s1.
What are the key properties of (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
(9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene has a molecular weight of 473.45 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-6-bromo-3-methoxy-16,19-dimethyl-11-phenylpentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene is sourced from PubChem (CID 160957428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).