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

C19H27NO — CID 46228079

IUPAC(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H27NO/c1-19-8-3-4-16(19)14-6-5-12-10-18(21)17(20-2)11-15(12)13(14)7-9-19/h10-11,13-14,16,20-21H,3-9H2,1-2H3/t13-,14+,16-,19-/m0/s1
InChIKeyCSUBNOHVQCLNET-MVWRLGRASA-N
MW285.43 g/mol
LogP4.68
Rot. Bonds1

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

(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 46228079) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID46228079
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H27NO/c1-19-8-3-4-16(19)14-6-5-12-10-18(21)17(20-2)11-15(12)13(14)7-9-19/h10-11,13-14,16,20-21H,3-9H2,1-2H3/t13-,14+,16-,19-/m0/s1
InChIKeyCSUBNOHVQCLNET-MVWRLGRASA-N
XLogP4.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 46228079) is (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is CSUBNOHVQCLNET-MVWRLGRASA-N. The full InChI is InChI=1S/C19H27NO/c1-19-8-3-4-16(19)14-6-5-12-10-18(21)17(20-2)11-15(12)13(14)7-9-19/h10-11,13-14,16,20-21H,3-9H2,1-2H3/t13-,14+,16-,19-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 285.43 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46228079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).