(3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C40H56N2O — CID 125033634

IUPAC(3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C40H56N2O/c1-27(8-18-34(28-9-14-31(15-10-28)41(4)5)29-11-16-32(17-12-29)42(6)7)36-20-21-37-35-19-13-30-26-33(43)22-24-39(30,2)38(35)23-25-40(36,37)3/h9-18,27,33,35-38,43H,8,19-26H2,1-7H3/t27-,33+,35-,36+,37-,38-,39+,40+/m1/s1
InChIKeyCSQDQIWORLMLBP-UGGPMRJHSA-N
MW580.90 g/mol
LogP9.22
Rot. Bonds7

About (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 125033634) has the molecular formula C40H56N2O and a molecular weight of 580.90 g/mol. Its IUPAC name is (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID125033634
Molecular FormulaC40H56N2O
Molecular Weight580.90 g/mol
Exact Mass580.44
IUPAC Name(3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C40H56N2O/c1-27(8-18-34(28-9-14-31(15-10-28)41(4)5)29-11-16-32(17-12-29)42(6)7)36-20-21-37-35-19-13-30-26-33(43)22-24-39(30,2)38(35)23-25-40(36,37)3/h9-18,27,33,35-38,43H,8,19-26H2,1-7H3/t27-,33+,35-,36+,37-,38-,39+,40+/m1/s1
InChIKeyCSQDQIWORLMLBP-UGGPMRJHSA-N
XLogP9.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9R,10R,13R,14R,17S)-17-[(2S)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125033636
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 572512
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-3-en-2-one
CID 162968062
(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 137455376
ethane;17-(5-hydroxyhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939384
(3S,8R,9R,10R,13S,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163015457
(3S,8S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171817101
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163959849

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 125033634) is (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CSQDQIWORLMLBP-UGGPMRJHSA-N. The full InChI is InChI=1S/C40H56N2O/c1-27(8-18-34(28-9-14-31(15-10-28)41(4)5)29-11-16-32(17-12-29)42(6)7)36-20-21-37-35-19-13-30-26-33(43)22-24-39(30,2)38(35)23-25-40(36,37)3/h9-18,27,33,35-38,43H,8,19-26H2,1-7H3/t27-,33+,35-,36+,37-,38-,39+,40+/m1/s1.
What are the key properties of (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 580.90 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9R,10R,13S,14R,17S)-17-[(2R)-5,5-bis[4-(dimethylamino)phenyl]pent-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 125033634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).