1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione

C29H46O6 — CID 85154645

IUPAC1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione
SMILESCC(O)(CO)C1CCC2C(=O)CC3(C)C(CCC4C5(C)CCC(=O)C(C)(CO)C5CC(O)C43C)C21
InChIInChI=1S/C29H46O6/c1-25-11-10-22(33)26(2,14-30)21(25)12-23(34)29(5)20(25)9-8-17-24-16(19(32)13-27(17,29)3)6-7-18(24)28(4,35)15-31/h16-18,20-21,23-24,30-31,34-35H,6-15H2,1-5H3
InChIKeyXWYZKKJZCDAJKC-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.13
Rot. Bonds3

About 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione

1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione (PubChem CID 85154645) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione.

Molecular Properties

Compound Name1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione
PubChem CID85154645
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione
SMILESCC(O)(CO)C1CCC2C(=O)CC3(C)C(CCC4C5(C)CCC(=O)C(C)(CO)C5CC(O)C43C)C21
InChIInChI=1S/C29H46O6/c1-25-11-10-22(33)26(2,14-30)21(25)12-23(34)29(5)20(25)9-8-17-24-16(19(32)13-27(17,29)3)6-7-18(24)28(4,35)15-31/h16-18,20-21,23-24,30-31,34-35H,6-15H2,1-5H3
InChIKeyXWYZKKJZCDAJKC-UHFFFAOYSA-N
XLogP3.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
The IUPAC name of 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione (CID 85154645) is 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione.
What is the SMILES notation for 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
The canonical SMILES for 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione is CC(O)(CO)C1CCC2C(=O)CC3(C)C(CCC4C5(C)CCC(=O)C(C)(CO)C5CC(O)C43C)C21.
What is the InChIKey of 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
The InChIKey is XWYZKKJZCDAJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6/c1-25-11-10-22(33)26(2,14-30)21(25)12-23(34)29(5)20(25)9-8-17-24-16(19(32)13-27(17,29)3)6-7-18(24)28(4,35)15-31/h16-18,20-21,23-24,30-31,34-35H,6-15H2,1-5H3.
What are the key properties of 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione has a molecular weight of 490.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroxypropan-2-yl)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione is sourced from PubChem (CID 85154645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).