(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine

C20H29NO — CID 46882568

IUPAC(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
SMILESCOc1cc2c(cc1N)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C20H29NO/c1-12-4-7-17-15-6-5-13-10-18(21)19(22-3)11-16(13)14(15)8-9-20(12,17)2/h10-12,14-15,17H,4-9,21H2,1-3H3/t12-,14-,15+,17-,20+/m0/s1
InChIKeyUQDHMRLUENFROW-HDCQOPJRSA-N
MW299.46 g/mol
LogP4.77
Rot. Bonds1

About (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine

(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 46882568) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
PubChem CID46882568
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
SMILESCOc1cc2c(cc1N)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C20H29NO/c1-12-4-7-17-15-6-5-13-10-18(21)19(22-3)11-16(13)14(15)8-9-20(12,17)2/h10-12,14-15,17H,4-9,21H2,1-3H3/t12-,14-,15+,17-,20+/m0/s1
InChIKeyUQDHMRLUENFROW-HDCQOPJRSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine (CID 46882568) is (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine is COc1cc2c(cc1N)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12.
What is the InChIKey of (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is UQDHMRLUENFROW-HDCQOPJRSA-N. The full InChI is InChI=1S/C20H29NO/c1-12-4-7-17-15-6-5-13-10-18(21)19(22-3)11-16(13)14(15)8-9-20(12,17)2/h10-12,14-15,17H,4-9,21H2,1-3H3/t12-,14-,15+,17-,20+/m0/s1.
What are the key properties of (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 299.46 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 46882568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).