[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate

C25H38O6 — CID 23264008

IUPAC[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCOCCC(=O)C1(O)C(OC(C)=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C25H38O6/c1-15(26)31-22-14-20-18-6-5-16-13-17(27)7-10-23(16,2)19(18)8-11-24(20,3)25(22,29)21(28)9-12-30-4/h5,17-20,22,27,29H,6-14H2,1-4H3
InChIKeyDBGYXWZARNUJAE-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.19
Rot. Bonds5

About [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate

[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 23264008) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID23264008
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCOCCC(=O)C1(O)C(OC(C)=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C25H38O6/c1-15(26)31-22-14-20-18-6-5-16-13-17(27)7-10-23(16,2)19(18)8-11-24(20,3)25(22,29)21(28)9-12-30-4/h5,17-20,22,27,29H,6-14H2,1-4H3
InChIKeyDBGYXWZARNUJAE-UHFFFAOYSA-N
XLogP3.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one
CID 11908481
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
2-bromo-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23253654
1-[(16S,17R)-3-hydroxy-10,13-dimethyl-16,17-bis(sulfanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23271980
[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 88815795

Frequently Asked Questions

What is the IUPAC name of [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 23264008) is [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is COCCC(=O)C1(O)C(OC(C)=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is DBGYXWZARNUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-15(26)31-22-14-20-18-6-5-16-13-17(27)7-10-23(16,2)19(18)8-11-24(20,3)25(22,29)21(28)9-12-30-4/h5,17-20,22,27,29H,6-14H2,1-4H3.
What are the key properties of [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 434.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 23264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).