(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol

C24H40O5 — CID 57085412

IUPAC(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
SMILESCOC(OC)C(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O5/c1-14(21(28-4)29-5)17-6-7-18-16-8-11-24(27)13-15(25)12-20(26)23(24,3)19(16)9-10-22(17,18)2/h8,11,14-21,25-27H,6-7,9-10,12-13H2,1-5H3/t14?,15-,16-,17+,18-,19-,20-,22+,23-,24+/m0/s1
InChIKeyGAFYHABIHVWBSR-VZSVLSQZSA-N
MW408.58 g/mol
LogP3.12
Rot. Bonds4

About (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol

(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol (PubChem CID 57085412) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol.

Molecular Properties

Compound Name(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
PubChem CID57085412
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
SMILESCOC(OC)C(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O5/c1-14(21(28-4)29-5)17-6-7-18-16-8-11-24(27)13-15(25)12-20(26)23(24,3)19(16)9-10-22(17,18)2/h8,11,14-21,25-27H,6-7,9-10,12-13H2,1-5H3/t14?,15-,16-,17+,18-,19-,20-,22+,23-,24+/m0/s1
InChIKeyGAFYHABIHVWBSR-VZSVLSQZSA-N
XLogP3.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol with MolForge

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Related Compounds

(1S,3R,5S,8S,9S,10S,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
CID 70398156
[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 15166455
[(8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-1-hydroxy-10,13-dimethyl-1-(methylcarbamoyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 57044326
[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 67852959
(5R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
CID 23427574
5-hydroperoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14017140
[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate
CID 67852905
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
CID 21121261
17-(5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
CID 74052250
(1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3,5-trihydroxy-10,13-dimethyl-17-[(2R)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162909096
(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146662996
(2S,5R,6S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,6-diol
CID 162968129

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol?
The IUPAC name of (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol (CID 57085412) is (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol.
What is the SMILES notation for (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol?
The canonical SMILES for (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol is COC(OC)C(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol?
The InChIKey is GAFYHABIHVWBSR-VZSVLSQZSA-N. The full InChI is InChI=1S/C24H40O5/c1-14(21(28-4)29-5)17-6-7-18-16-8-11-24(27)13-15(25)12-20(26)23(24,3)19(16)9-10-22(17,18)2/h8,11,14-21,25-27H,6-7,9-10,12-13H2,1-5H3/t14?,15-,16-,17+,18-,19-,20-,22+,23-,24+/m0/s1.
What are the key properties of (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol?
(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol has a molecular weight of 408.58 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol is sourced from PubChem (CID 57085412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).