(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C25H40O4 — CID 67647498

IUPAC(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESCC=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)C(C5OCCO5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O4/c1-4-5-16-8-11-25(27)20-7-6-17-14-21(26)18(22-28-12-13-29-22)15-23(17,2)19(20)9-10-24(16,25)3/h4-5,16-22,26-27H,6-15H2,1-3H3/t16-,17+,18?,19-,20+,21-,23-,24+,25-/m0/s1
InChIKeyDZCRASSVZXOWEQ-HULLSVCYSA-N
MW404.59 g/mol
LogP4.30
Rot. Bonds2

About (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 67647498) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID67647498
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESCC=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)C(C5OCCO5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O4/c1-4-5-16-8-11-25(27)20-7-6-17-14-21(26)18(22-28-12-13-29-22)15-23(17,2)19(20)9-10-24(16,25)3/h4-5,16-22,26-27H,6-15H2,1-3H3/t16-,17+,18?,19-,20+,21-,23-,24+,25-/m0/s1
InChIKeyDZCRASSVZXOWEQ-HULLSVCYSA-N
XLogP4.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-14-hydroxy-10,13-dimethyl-17-prop-1-enyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67648403
(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57237928
(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045417
(8R,9R,10S,13R,14R)-17-[5-(hydroxyamino)penta-1,3-dienyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 173250501
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 22855527
2-[(E)-[(2E,4E)-5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]penta-2,4-dienylidene]amino]-1,1-dimethylguanidine
CID 173249939
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(E)-2-nitroethenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10573358
[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]urea
CID 70688769
N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide
CID 139668837
(8R,9R,10S,13R,14R)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-3-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043958
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,3Z)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)prop-1-enyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045195

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 67647498) is (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is CC=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)C(C5OCCO5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is DZCRASSVZXOWEQ-HULLSVCYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-5-16-8-11-25(27)20-7-6-17-14-21(26)18(22-28-12-13-29-22)15-23(17,2)19(20)9-10-24(16,25)3/h4-5,16-22,26-27H,6-15H2,1-3H3/t16-,17+,18?,19-,20+,21-,23-,24+,25-/m0/s1.
What are the key properties of (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 404.59 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 67647498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).