[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

C29H48O4 — CID 3903702

IUPAC[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O
InChIInChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,22-26,32H,7-17H2,1-6H3
InChIKeyPXFRNYUNPMSUHK-UHFFFAOYSA-N
MW460.70 g/mol
LogP6.33
Rot. Bonds6

About [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 3903702) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID3903702
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O
InChIInChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,22-26,32H,7-17H2,1-6H3
InChIKeyPXFRNYUNPMSUHK-UHFFFAOYSA-N
XLogP6.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate with MolForge

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Related Compounds

[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898
[(4S,5R,6R,8R,9R,10R,13R,14S,17R)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 11944702
[(4S,5R,6R,8R,9R,10R,13R,14S,17S)-4-acetamido-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 11944701
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54578329
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 46238290
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(3R,5R,6S,8R,9R,10R,13S,14R,17R)-5-bromo-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031686

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 3903702) is [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is CC(=O)OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O.
What is the InChIKey of [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is PXFRNYUNPMSUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,22-26,32H,7-17H2,1-6H3.
What are the key properties of [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 460.70 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 3903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).