(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol

C29H44O2 — CID 11384729

IUPAC(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol
SMILESCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]2c2cc3c(c(C)c21)C[C@@H](O)CC3
InChIInChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)25-12-13-26-24-14-21-10-11-22(30)15-23(21)20(5)28(24)27(31-7)16-29(25,26)6/h8-9,14,17-19,22,25-27,30H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,22-,25+,26-,27+,29+/m0/s1
InChIKeyQATMLMHKOKQDMW-YREZGCQNSA-N
MW424.67 g/mol
LogP6.92
Rot. Bonds5

About (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol

(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol (PubChem CID 11384729) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol.

Molecular Properties

Compound Name(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol
PubChem CID11384729
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol
SMILESCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]2c2cc3c(c(C)c21)C[C@@H](O)CC3
InChIInChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)25-12-13-26-24-14-21-10-11-22(30)15-23(21)20(5)28(24)27(31-7)16-29(25,26)6/h8-9,14,17-19,22,25-27,30H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,22-,25+,26-,27+,29+/m0/s1
InChIKeyQATMLMHKOKQDMW-YREZGCQNSA-N
XLogP6.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol?
The IUPAC name of (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol (CID 11384729) is (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol.
What is the SMILES notation for (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol?
The canonical SMILES for (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol is CO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]2c2cc3c(c(C)c21)C[C@@H](O)CC3.
What is the InChIKey of (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol?
The InChIKey is QATMLMHKOKQDMW-YREZGCQNSA-N. The full InChI is InChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)25-12-13-26-24-14-21-10-11-22(30)15-23(21)20(5)28(24)27(31-7)16-29(25,26)6/h8-9,14,17-19,22,25-27,30H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,22-,25+,26-,27+,29+/m0/s1.
What are the key properties of (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol?
(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol has a molecular weight of 424.67 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol is sourced from PubChem (CID 11384729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).