(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C25H33NO2 — CID 102124391

IUPAC(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](NCC3C=CC=C3)C[C@@H]12
InChIInChI=1S/C25H33NO2/c1-25-12-11-20-19-10-8-18(28-2)13-17(19)7-9-21(20)22(25)14-23(24(25)27)26-15-16-5-3-4-6-16/h3-6,8,10,13,16,20-24,26-27H,7,9,11-12,14-15H2,1-2H3/t20-,21-,22+,23+,24-,25+/m1/s1
InChIKeyTYXHUCONUHQJEX-LUXCBIKGSA-N
MW379.54 g/mol
LogP4.22
Rot. Bonds4

About (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 102124391) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID102124391
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](NCC3C=CC=C3)C[C@@H]12
InChIInChI=1S/C25H33NO2/c1-25-12-11-20-19-10-8-18(28-2)13-17(19)7-9-21(20)22(25)14-23(24(25)27)26-15-16-5-3-4-6-16/h3-6,8,10,13,16,20-24,26-27H,7,9,11-12,14-15H2,1-2H3/t20-,21-,22+,23+,24-,25+/m1/s1
InChIKeyTYXHUCONUHQJEX-LUXCBIKGSA-N
XLogP4.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate
CID 101198712
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191
(13S,17S)-16-azido-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 166652254
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
[3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate
CID 77396005

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 102124391) is (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](NCC3C=CC=C3)C[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is TYXHUCONUHQJEX-LUXCBIKGSA-N. The full InChI is InChI=1S/C25H33NO2/c1-25-12-11-20-19-10-8-18(28-2)13-17(19)7-9-21(20)22(25)14-23(24(25)27)26-15-16-5-3-4-6-16/h3-6,8,10,13,16,20-24,26-27H,7,9,11-12,14-15H2,1-2H3/t20-,21-,22+,23+,24-,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 379.54 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 102124391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).