(3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol

C23H37NO4 — CID 129437775

IUPAC(3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol
SMILESCC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC3(OCCO3)[C@@]21C
InChIInChI=1S/C23H37NO4/c1-14(24-26)18-6-7-19-17-5-4-15-12-16(25)8-9-21(15,2)20(17)13-23(22(18,19)3)27-10-11-28-23/h15-20,25-26H,4-13H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyBOGNVRMACWQKIH-QJGYOZDHSA-N
MW391.55 g/mol
LogP4.21
Rot. Bonds1

About (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol

(3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol (PubChem CID 129437775) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol.

Molecular Properties

Compound Name(3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol
PubChem CID129437775
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name(3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol
SMILESCC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC3(OCCO3)[C@@]21C
InChIInChI=1S/C23H37NO4/c1-14(24-26)18-6-7-19-17-5-4-15-12-16(25)8-9-21(15,2)20(17)13-23(22(18,19)3)27-10-11-28-23/h15-20,25-26H,4-13H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyBOGNVRMACWQKIH-QJGYOZDHSA-N
XLogP4.21
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13R,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125036997
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866
N-[1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
CID 90067851
1-[(3R,5S,8R,9S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;molecular hydrogen
CID 145065305

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol?
The IUPAC name of (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol (CID 129437775) is (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol.
What is the SMILES notation for (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol?
The canonical SMILES for (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol is CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC3(OCCO3)[C@@]21C.
What is the InChIKey of (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol?
The InChIKey is BOGNVRMACWQKIH-QJGYOZDHSA-N. The full InChI is InChI=1S/C23H37NO4/c1-14(24-26)18-6-7-19-17-5-4-15-12-16(25)8-9-21(15,2)20(17)13-23(22(18,19)3)27-10-11-28-23/h15-20,25-26H,4-13H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol?
(3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol has a molecular weight of 391.55 g/mol, XLogP of 4.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9R,10S,13S,14R,17R)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-ol is sourced from PubChem (CID 129437775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).