(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C20H27NO2 — CID 138618885

IUPAC(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCNc1cc2c(cc1OC)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-20-9-8-13-14(16(20)6-7-19(20)22)5-4-12-10-18(23-3)17(21-2)11-15(12)13/h10-11,13-14,16,21H,4-9H2,1-3H3/t13-,14+,16-,20-/m0/s1
InChIKeyKMGVFAQEVNVVNY-IDLUEMFASA-N
MW313.44 g/mol
LogP4.16
Rot. Bonds2

About (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 138618885) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID138618885
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCNc1cc2c(cc1OC)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-20-9-8-13-14(16(20)6-7-19(20)22)5-4-12-10-18(23-3)17(21-2)11-15(12)13/h10-11,13-14,16,21H,4-9H2,1-3H3/t13-,14+,16-,20-/m0/s1
InChIKeyKMGVFAQEVNVVNY-IDLUEMFASA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 138618885) is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CNc1cc2c(cc1OC)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KMGVFAQEVNVVNY-IDLUEMFASA-N. The full InChI is InChI=1S/C20H27NO2/c1-20-9-8-13-14(16(20)6-7-19(20)22)5-4-12-10-18(23-3)17(21-2)11-15(12)13/h10-11,13-14,16,21H,4-9H2,1-3H3/t13-,14+,16-,20-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 313.44 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-(methylamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 138618885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).