[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate

C30H46O6 — CID 163093078

IUPAC[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1CC(=O)C=C2CC(O)C3C4CCC(C(C)C(O)CC5(C)OC5(C)C)C4(C)CCC3C21C
InChIInChI=1S/C30H46O6/c1-16(24(34)15-29(6)27(3,4)36-29)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)35-17(2)31/h12,16,20-26,33-34H,8-11,13-15H2,1-7H3
InChIKeyPKWPQVWQFPYZMA-UHFFFAOYSA-N
MW502.69 g/mol
LogP4.60
Rot. Bonds5

About [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate

[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 163093078) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID163093078
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1CC(=O)C=C2CC(O)C3C4CCC(C(C)C(O)CC5(C)OC5(C)C)C4(C)CCC3C21C
InChIInChI=1S/C30H46O6/c1-16(24(34)15-29(6)27(3,4)36-29)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)35-17(2)31/h12,16,20-26,33-34H,8-11,13-15H2,1-7H3
InChIKeyPKWPQVWQFPYZMA-UHFFFAOYSA-N
XLogP4.60
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Related Compounds

[7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 14160318
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163027998
(8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69132291
[(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
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600673
methyl 4-(7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 14077681
(4R)-4-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121326851
[10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
CID 163018131
(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677949
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87708869
(2S)-2-[(7S,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 176936754
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 163093078) is [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1CC(=O)C=C2CC(O)C3C4CCC(C(C)C(O)CC5(C)OC5(C)C)C4(C)CCC3C21C.
What is the InChIKey of [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is PKWPQVWQFPYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-16(24(34)15-29(6)27(3,4)36-29)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)35-17(2)31/h12,16,20-26,33-34H,8-11,13-15H2,1-7H3.
What are the key properties of [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate?
[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 502.69 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 163093078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).