(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C25H36O6 — CID 70617105

IUPAC(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCOC(C)O[C@]1(C(=O)C(O)O)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O6/c1-14-12-17-18(23(3)9-6-16(26)13-20(14)23)7-10-24(4)19(17)8-11-25(24,21(27)22(28)29)31-15(2)30-5/h6,9,13-15,17-19,22,28-29H,7-8,10-12H2,1-5H3/t14?,15?,17-,18+,19+,23-,24+,25+/m1/s1
InChIKeyHOARYHNDPNCAJY-SQIKFJRASA-N
MW432.56 g/mol
LogP3.17
Rot. Bonds5

About (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 70617105) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID70617105
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCOC(C)O[C@]1(C(=O)C(O)O)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O6/c1-14-12-17-18(23(3)9-6-16(26)13-20(14)23)7-10-24(4)19(17)8-11-25(24,21(27)22(28)29)31-15(2)30-5/h6,9,13-15,17-19,22,28-29H,7-8,10-12H2,1-5H3/t14?,15?,17-,18+,19+,23-,24+,25+/m1/s1
InChIKeyHOARYHNDPNCAJY-SQIKFJRASA-N
XLogP3.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 70617105) is (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is COC(C)O[C@]1(C(=O)C(O)O)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is HOARYHNDPNCAJY-SQIKFJRASA-N. The full InChI is InChI=1S/C25H36O6/c1-14-12-17-18(23(3)9-6-16(26)13-20(14)23)7-10-24(4)19(17)8-11-25(24,21(27)22(28)29)31-15(2)30-5/h6,9,13-15,17-19,22,28-29H,7-8,10-12H2,1-5H3/t14?,15?,17-,18+,19+,23-,24+,25+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 432.56 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70617105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).