(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

C24H38O5 — CID 70398156

IUPAC(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
SMILESCC(C1OCCO1)[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/C24H38O5/c1-14(21-28-10-11-29-21)17-4-5-18-16-6-9-24(27)13-15(25)12-20(26)23(24,3)19(16)7-8-22(17,18)2/h6,9,14-21,25-27H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1
InChIKeyYMHBQUXRAQFNDQ-OZRALREKSA-N
MW406.56 g/mol
LogP2.88
Rot. Bonds2

About (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

(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 (PubChem CID 70398156) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70398156
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(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
SMILESCC(C1OCCO1)[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/C24H38O5/c1-14(21-28-10-11-29-21)17-4-5-18-16-6-9-24(27)13-15(25)12-20(26)23(24,3)19(16)7-8-22(17,18)2/h6,9,14-21,25-27H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1
InChIKeyYMHBQUXRAQFNDQ-OZRALREKSA-N
XLogP2.88
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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-(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
(1S,3R,7S,8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
CID 67853007
(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol
CID 57032855
(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
CID 23266171
[(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
[(8S,9S,10S,13S,14S,17R)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57139331
(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 139498138
(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene
CID 88634381
(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C1OCCO1)[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,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?
The InChIKey is YMHBQUXRAQFNDQ-OZRALREKSA-N. The full InChI is InChI=1S/C24H38O5/c1-14(21-28-10-11-29-21)17-4-5-18-16-6-9-24(27)13-15(25)12-20(26)23(24,3)19(16)7-8-22(17,18)2/h6,9,14-21,25-27H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.56 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70398156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).