(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C21H38N2O — CID 91300896

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1CC2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3[C@H]12
InChIInChI=1S/C21H38N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h13-19,22-24H,5-12H2,1-4H3/t13?,14?,15-,16+,17?,18?,19-,20-,21-/m0/s1
InChIKeyKJXNTMQUCIFVRB-WQOBSGBLSA-N
MW334.55 g/mol
LogP3.18
Rot. Bonds2

About (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 91300896) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID91300896
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1CC2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3[C@H]12
InChIInChI=1S/C21H38N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h13-19,22-24H,5-12H2,1-4H3/t13?,14?,15-,16+,17?,18?,19-,20-,21-/m0/s1
InChIKeyKJXNTMQUCIFVRB-WQOBSGBLSA-N
XLogP3.18
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69000812
(3R,5S,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875208
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139309452
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]formamide
CID 14056202
(4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146665143
(3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 166684324
(3R,5S,8S,9R,10S,13S,14S,17S)-17-(2-hydroxyethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124898411
(3S,5S,8S,9S,10S,13S,14R,17S)-17-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11873436
(3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875498
(3R,5S,8S,9R,10S,13S,14S,17R)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124904633
sodium (4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoate
CID 23682080

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 91300896) is (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CNC1CC2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KJXNTMQUCIFVRB-WQOBSGBLSA-N. The full InChI is InChI=1S/C21H38N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h13-19,22-24H,5-12H2,1-4H3/t13?,14?,15-,16+,17?,18?,19-,20-,21-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 334.55 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91300896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).