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

C24H42N2O — CID 59624970

IUPAC(10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCNCCNC(C)[C@H]1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H42N2O/c1-16(26-14-13-25-4)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h5,16,18-22,25-27H,6-15H2,1-4H3/t16?,18?,19?,20-,21?,22?,23+,24-/m1/s1
InChIKeyWTQSPQIENDNOKQ-MRMXEUCSSA-N
MW374.61 g/mol
LogP4.12
Rot. Bonds5

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

(10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 59624970) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID59624970
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name(10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCNCCNC(C)[C@H]1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H42N2O/c1-16(26-14-13-25-4)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h5,16,18-22,25-27H,6-15H2,1-4H3/t16?,18?,19?,20-,21?,22?,23+,24-/m1/s1
InChIKeyWTQSPQIENDNOKQ-MRMXEUCSSA-N
XLogP4.12
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-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,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121349193
(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
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162968203
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
ethane;17-(1-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155720108
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 59624970) is (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-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 (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CNCCNC(C)[C@H]1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is WTQSPQIENDNOKQ-MRMXEUCSSA-N. The full InChI is InChI=1S/C24H42N2O/c1-16(26-14-13-25-4)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h5,16,18-22,25-27H,6-15H2,1-4H3/t16?,18?,19?,20-,21?,22?,23+,24-/m1/s1.
What are the key properties of (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 374.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59624970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).