17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H43NO3 — CID 110177867

IUPAC17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(NCC1CC2(C)C(=CC1=O)CCC1C2CCC2(C)C1CCC2(C)O)C(O)c1ccccc1
InChIInChI=1S/C30H43NO3/c1-19(27(33)20-8-6-5-7-9-20)31-18-21-17-28(2)22(16-26(21)32)10-11-23-24(28)12-14-29(3)25(23)13-15-30(29,4)34/h5-9,16,19,21,23-25,27,31,33-34H,10-15,17-18H2,1-4H3
InChIKeyAQPWOGCCNIVNAJ-UHFFFAOYSA-N
MW465.68 g/mol
LogP5.21
Rot. Bonds5

About 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 110177867) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID110177867
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Name17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(NCC1CC2(C)C(=CC1=O)CCC1C2CCC2(C)C1CCC2(C)O)C(O)c1ccccc1
InChIInChI=1S/C30H43NO3/c1-19(27(33)20-8-6-5-7-9-20)31-18-21-17-28(2)22(16-26(21)32)10-11-23-24(28)12-14-29(3)25(23)13-15-30(29,4)34/h5-9,16,19,21,23-25,27,31,33-34H,10-15,17-18H2,1-4H3
InChIKeyAQPWOGCCNIVNAJ-UHFFFAOYSA-N
XLogP5.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(2R,3S)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 162849172
(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 162849175
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
[2-[(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 124904714
[2-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 163075488
(10R,13S,17R)-17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135291369
(8R,9S,10R,13R,14S,17R)-17-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139596016
(2R)-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 124900556
(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916803

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 110177867) is 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(NCC1CC2(C)C(=CC1=O)CCC1C2CCC2(C)C1CCC2(C)O)C(O)c1ccccc1.
What is the InChIKey of 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is AQPWOGCCNIVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO3/c1-19(27(33)20-8-6-5-7-9-20)31-18-21-17-28(2)22(16-26(21)32)10-11-23-24(28)12-14-29(3)25(23)13-15-30(29,4)34/h5-9,16,19,21,23-25,27,31,33-34H,10-15,17-18H2,1-4H3.
What are the key properties of 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 465.68 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 110177867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).