[6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate

C33H48O9 — CID 123805049

IUPAC[6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILESCOC(C)(C(=O)C=CC(C)(C)OC(C)=O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(CO)C(=O)CC12C
InChIInChI=1S/C33H48O9/c1-18(35)42-28(2,3)13-12-24(38)32(8,41-9)26-22(37)15-30(6)23-11-10-19-20(14-21(36)27(40)29(19,4)5)33(23,17-34)25(39)16-31(26,30)7/h10,12-13,20,22-23,26-27,34,37,40H,11,14-17H2,1-9H3
InChIKeyGXWBDAAHGRSMTA-UHFFFAOYSA-N
MW588.74 g/mol
LogP3.13
Rot. Bonds7

About [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate

[6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate (PubChem CID 123805049) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate
PubChem CID123805049
Molecular FormulaC33H48O9
Molecular Weight588.74 g/mol
Exact Mass588.33
IUPAC Name[6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILESCOC(C)(C(=O)C=CC(C)(C)OC(C)=O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(CO)C(=O)CC12C
InChIInChI=1S/C33H48O9/c1-18(35)42-28(2,3)13-12-24(38)32(8,41-9)26-22(37)15-30(6)23-11-10-19-20(14-21(36)27(40)29(19,4)5)33(23,17-34)25(39)16-31(26,30)7/h10,12-13,20,22-23,26-27,34,37,40H,11,14-17H2,1-9H3
InChIKeyGXWBDAAHGRSMTA-UHFFFAOYSA-N
XLogP3.13
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 10649544
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3S,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
CID 162656917
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3R,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
CID 162653471
[(6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 14354067
[(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-2,3,11-trioxo-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 91900407
[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162939991
(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 71543526
[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 123511778
(2S,3S,8S,9R,10R,13R,14S,16R,17S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036481
(2S,3S,8S,9R,10R,13R,14S,16S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171318751
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10577832
(2S,3S,8R,9R,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036480

Frequently Asked Questions

What is the IUPAC name of [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate?
The IUPAC name of [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate (CID 123805049) is [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate.
What is the SMILES notation for [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate?
The canonical SMILES for [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate is COC(C)(C(=O)C=CC(C)(C)OC(C)=O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(CO)C(=O)CC12C.
What is the InChIKey of [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate?
The InChIKey is GXWBDAAHGRSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O9/c1-18(35)42-28(2,3)13-12-24(38)32(8,41-9)26-22(37)15-30(6)23-11-10-19-20(14-21(36)27(40)29(19,4)5)33(23,17-34)25(39)16-31(26,30)7/h10,12-13,20,22-23,26-27,34,37,40H,11,14-17H2,1-9H3.
What are the key properties of [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate?
[6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate has a molecular weight of 588.74 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methoxy-2-methyl-5-oxohept-3-en-2-yl] acetate is sourced from PubChem (CID 123805049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).