(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

C26H42O6 — CID 67853007

IUPAC(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
SMILESCOCO[C@@H]1CC2=C[C@@H](O)[C@H]3[C@@H]4CC[C@H](C(C)C5OCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C26H42O6/c1-15(24-30-9-10-31-24)18-5-6-19-23-20(7-8-25(18,19)2)26(3)16(12-21(23)27)11-17(13-22(26)28)32-14-29-4/h12,15,17-24,27-28H,5-11,13-14H2,1-4H3/t15?,17-,18-,19+,20+,21-,22+,23+,25-,26+/m1/s1
InChIKeyHNPYHVKZVAPEFV-QFNZYNFUSA-N
MW450.62 g/mol
LogP3.51
Rot. Bonds5

About (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

(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 (PubChem CID 67853007) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67853007
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name(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
SMILESCOCO[C@@H]1CC2=C[C@@H](O)[C@H]3[C@@H]4CC[C@H](C(C)C5OCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C26H42O6/c1-15(24-30-9-10-31-24)18-5-6-19-23-20(7-8-25(18,19)2)26(3)16(12-21(23)27)11-17(13-22(26)28)32-14-29-4/h12,15,17-24,27-28H,5-11,13-14H2,1-4H3/t15?,17-,18-,19+,20+,21-,22+,23+,25-,26+/m1/s1
InChIKeyHNPYHVKZVAPEFV-QFNZYNFUSA-N
XLogP3.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 174633661
2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-morpholin-4-ylethanone
CID 118707219
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603
(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,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
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931
[(9S,10R,13R,14R,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 57090582
(4S)-4-[(3S,7S,8R,9R,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163033057
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydrate
CID 141498232
acetyloxymethyl 2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 118707226

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCO[C@@H]1CC2=C[C@@H](O)[C@H]3[C@@H]4CC[C@H](C(C)C5OCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O)C1.
What is the InChIKey of (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?
The InChIKey is HNPYHVKZVAPEFV-QFNZYNFUSA-N. The full InChI is InChI=1S/C26H42O6/c1-15(24-30-9-10-31-24)18-5-6-19-23-20(7-8-25(18,19)2)26(3)16(12-21(23)27)11-17(13-22(26)28)32-14-29-4/h12,15,17-24,27-28H,5-11,13-14H2,1-4H3/t15?,17-,18-,19+,20+,21-,22+,23+,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.62 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67853007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).