(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one

C24H39NO5 — CID 142968079

IUPAC(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one
SMILESCC(C)=O.CO.C[C@H]1CC2[C@@H]3CCC4=C/C(=N/O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@H]1O
InChIInChI=1S/C20H29NO3.C3H6O.CH4O/c1-11-8-15-14-5-4-12-9-13(21-24)6-7-19(12,2)17(14)16(22)10-20(15,3)18(11)23;1-3(2)4;1-2/h6-7,9,11,14-18,22-24H,4-5,8,10H2,1-3H3;1-2H3;2H,1H3/b21-13+;;/t11-,14-,15?,16?,17?,18+,19-,20-;;/m0../s1
InChIKeyYVVDKHUEPTWYRW-XRTQTOPSSA-N
MW421.58 g/mol
LogP3.34
Rot. Bonds

About (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one

(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one (PubChem CID 142968079) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one.

Molecular Properties

Compound Name(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one
PubChem CID142968079
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one
SMILESCC(C)=O.CO.C[C@H]1CC2[C@@H]3CCC4=C/C(=N/O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@H]1O
InChIInChI=1S/C20H29NO3.C3H6O.CH4O/c1-11-8-15-14-5-4-12-9-13(21-24)6-7-19(12,2)17(14)16(22)10-20(15,3)18(11)23;1-3(2)4;1-2/h6-7,9,11,14-18,22-24H,4-5,8,10H2,1-3H3;1-2H3;2H,1H3/b21-13+;;/t11-,14-,15?,16?,17?,18+,19-,20-;;/m0../s1
InChIKeyYVVDKHUEPTWYRW-XRTQTOPSSA-N
XLogP3.34
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one with MolForge

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Related Compounds

ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
CID 142985183
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol
CID 102236917
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
CID 143213226
ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen
CID 153355273
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide
CID 173483768

Frequently Asked Questions

What is the IUPAC name of (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one?
The IUPAC name of (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one (CID 142968079) is (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one.
What is the SMILES notation for (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one?
The canonical SMILES for (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one is CC(C)=O.CO.C[C@H]1CC2[C@@H]3CCC4=C/C(=N/O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@H]1O.
What is the InChIKey of (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one?
The InChIKey is YVVDKHUEPTWYRW-XRTQTOPSSA-N. The full InChI is InChI=1S/C20H29NO3.C3H6O.CH4O/c1-11-8-15-14-5-4-12-9-13(21-24)6-7-19(12,2)17(14)16(22)10-20(15,3)18(11)23;1-3(2)4;1-2/h6-7,9,11,14-18,22-24H,4-5,8,10H2,1-3H3;1-2H3;2H,1H3/b21-13+;;/t11-,14-,15?,16?,17?,18+,19-,20-;;/m0../s1.
What are the key properties of (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one?
(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one has a molecular weight of 421.58 g/mol, XLogP of 3.34, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one is sourced from PubChem (CID 142968079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).