(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

C25H38O4 — CID 67648403

IUPAC(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
SMILESCC=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4CC(=O)C(C5OCCO5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/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/h4-5,16-20,22,27H,6-15H2,1-3H3/t16-,17+,18?,19-,20+,23-,24+,25-/m0/s1
InChIKeyXIWOXDJVWOUEGJ-DKYILDAISA-N
MW402.58 g/mol
LogP4.50
Rot. Bonds2

About (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

(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 (PubChem CID 67648403) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67648403
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(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
SMILESCC=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4CC(=O)C(C5OCCO5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/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/h4-5,16-20,22,27H,6-15H2,1-3H3/t16-,17+,18?,19-,20+,23-,24+,25-/m0/s1
InChIKeyXIWOXDJVWOUEGJ-DKYILDAISA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
(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
(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
(4R)-4-[(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]-3-methylideneoxolan-2-one
CID 90674759
(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(methoxymethyl)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574204
17-hydroxy-2-(methoxymethyl)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4537907
(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
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
17-(2-chloroethynyl)-17-hydroxy-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 5105189

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4CC(=O)C(C5OCCO5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is XIWOXDJVWOUEGJ-DKYILDAISA-N. The full InChI is InChI=1S/C25H38O4/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/h4-5,16-20,22,27H,6-15H2,1-3H3/t16-,17+,18?,19-,20+,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.58 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).