1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C25H41NO3 — CID 100985757

IUPAC1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1C(CN(C)CCO)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H41NO3/c1-16(28)23-17(15-26(4)11-12-27)13-22-20-6-5-18-14-19(29)7-9-24(18,2)21(20)8-10-25(22,23)3/h5,17,19-23,27,29H,6-15H2,1-4H3/t17?,19-,20+,21-,22-,23-,24-,25-/m0/s1
InChIKeyJOOHVTZMFOZTQP-XMNBTCQSSA-N
MW403.61 g/mol
LogP3.67
Rot. Bonds5

About 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 100985757) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID100985757
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1C(CN(C)CCO)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H41NO3/c1-16(28)23-17(15-26(4)11-12-27)13-22-20-6-5-18-14-19(29)7-9-24(18,2)21(20)8-10-25(22,23)3/h5,17,19-23,27,29H,6-15H2,1-4H3/t17?,19-,20+,21-,22-,23-,24-,25-/m0/s1
InChIKeyJOOHVTZMFOZTQP-XMNBTCQSSA-N
XLogP3.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752
1-[(3S,8R,9R,10R,13R,14R,16S,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914885
1-[(3R,8S,9S,10R,13S,14S,16R,17R)-16-(aziridin-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99568289
1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99571530
1-[(3R,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99571528
1-[(3S,8S,9S,10R,13S,14S,16S,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99571531
(3R,8R,9S,10R,13S,14S,17S)-17-[bis(2-hydroxyethyl)amino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566666
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67557650
1-[(3R,8R,9S,10R,13S,14R,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]ethanone
CID 162915821
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 100985757) is 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1C(CN(C)CCO)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is JOOHVTZMFOZTQP-XMNBTCQSSA-N. The full InChI is InChI=1S/C25H41NO3/c1-16(28)23-17(15-26(4)11-12-27)13-22-20-6-5-18-14-19(29)7-9-24(18,2)21(20)8-10-25(22,23)3/h5,17,19-23,27,29H,6-15H2,1-4H3/t17?,19-,20+,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 403.61 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 100985757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).