(3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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

C31H57N3O — CID 174901996

IUPAC(3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(NCCNCCN)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H57N3O/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(35)20-29(34-18-17-33-16-15-32)31(23,5)28(25)13-14-30(26,27)4/h9,21-22,24-29,33-35H,6-8,10-20,32H2,1-5H3/t22-,24-,25+,26-,27+,28+,29?,30-,31+/m1/s1
InChIKeyBAUJZMOYEHVWPS-GDCDRESWSA-N
MW487.82 g/mol
LogP5.51
Rot. Bonds11

About (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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

(3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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 (PubChem CID 174901996) has the molecular formula C31H57N3O and a molecular weight of 487.82 g/mol. Its IUPAC name is (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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.

Molecular Properties

Compound Name(3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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
PubChem CID174901996
Molecular FormulaC31H57N3O
Molecular Weight487.82 g/mol
Exact Mass487.45
IUPAC Name(3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(NCCNCCN)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H57N3O/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(35)20-29(34-18-17-33-16-15-32)31(23,5)28(25)13-14-30(26,27)4/h9,21-22,24-29,33-35H,6-8,10-20,32H2,1-5H3/t22-,24-,25+,26-,27+,28+,29?,30-,31+/m1/s1
InChIKeyBAUJZMOYEHVWPS-GDCDRESWSA-N
XLogP5.51
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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 with MolForge

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Related Compounds

N-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-1-yl]formamide
CID 174945330
(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-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]phenanthrene-1-diazonium
CID 174806274
(3S,8S,9S,10S,13R,14S,17R)-1-(2-hydroxyethenyl)-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 174637554
3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-1-yl]propanoic acid
CID 90984288
(3S,8R,9S,10R,13R,14S,17R)-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 7059635
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,8R,9R,10R,13S,14R,17S)-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 638019
(3S,13R,14S)-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 142983773
(3S,8R,9R,10R,13R,14S,17S)-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 11869366
(8S,9S,10R,13R,14S,17R)-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 11025495
(3S,10R,13R,14S)-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 171764280
(3S,8S,9R,10R,13R,14R,17S)-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 124909225

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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?
The IUPAC name of (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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 174901996) is (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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.
What is the SMILES notation for (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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?
The canonical SMILES for (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(NCCNCCN)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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?
The InChIKey is BAUJZMOYEHVWPS-GDCDRESWSA-N. The full InChI is InChI=1S/C31H57N3O/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(35)20-29(34-18-17-33-16-15-32)31(23,5)28(25)13-14-30(26,27)4/h9,21-22,24-29,33-35H,6-8,10-20,32H2,1-5H3/t22-,24-,25+,26-,27+,28+,29?,30-,31+/m1/s1.
What are the key properties of (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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?
(3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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 has a molecular weight of 487.82 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13R,14S,17R)-1-[2-(2-aminoethylamino)ethylamino]-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 is sourced from PubChem (CID 174901996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).