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

C19H27NO — CID 46882567

IUPAC(8S,9S,13S,14S)-2-methoxy-13-methyl-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)CCC[C@@H]12
InChIInChI=1S/C19H27NO/c1-19-8-3-4-16(19)14-6-5-12-10-17(20)18(21-2)11-15(12)13(14)7-9-19/h10-11,13-14,16H,3-9,20H2,1-2H3/t13-,14+,16-,19-/m0/s1
InChIKeyCBFPPSWDKRHSST-MVWRLGRASA-N
MW285.43 g/mol
LogP4.52
Rot. Bonds1

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

(8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 46882567) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
PubChem CID46882567
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(8S,9S,13S,14S)-2-methoxy-13-methyl-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)CCC[C@@H]12
InChIInChI=1S/C19H27NO/c1-19-8-3-4-16(19)14-6-5-12-10-17(20)18(21-2)11-15(12)13(14)7-9-19/h10-11,13-14,16H,3-9,20H2,1-2H3/t13-,14+,16-,19-/m0/s1
InChIKeyCBFPPSWDKRHSST-MVWRLGRASA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine (CID 46882567) is (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (8S,9S,13S,14S)-2-methoxy-13-methyl-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)CCC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is CBFPPSWDKRHSST-MVWRLGRASA-N. The full InChI is InChI=1S/C19H27NO/c1-19-8-3-4-16(19)14-6-5-12-10-17(20)18(21-2)11-15(12)13(14)7-9-19/h10-11,13-14,16H,3-9,20H2,1-2H3/t13-,14+,16-,19-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine?
(8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 285.43 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 46882567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).