9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one

C35H56O6 — CID 162832967

IUPAC9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one
SMILESCC1(C)CC2C3=CC(=O)C4C5(C)CCC(O)C(C)(C(O)CO)C5CCC4(C)C3(C)CC(O)C2(CO)C2(CCCC2)C1
InChIInChI=1S/C35H56O6/c1-29(2)16-22-21-15-23(38)28-30(3)13-10-25(39)33(6,27(41)18-36)24(30)9-14-31(28,4)32(21,5)17-26(40)35(22,20-37)34(19-29)11-7-8-12-34/h15,22,24-28,36-37,39-41H,7-14,16-20H2,1-6H3
InChIKeyVPGUCBYUUOXNJG-UHFFFAOYSA-N
MW572.83 g/mol
LogP4.79
Rot. Bonds3

About 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one

9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one (PubChem CID 162832967) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one.

Molecular Properties

Compound Name9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one
PubChem CID162832967
Molecular FormulaC35H56O6
Molecular Weight572.83 g/mol
Exact Mass572.41
IUPAC Name9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one
SMILESCC1(C)CC2C3=CC(=O)C4C5(C)CCC(O)C(C)(C(O)CO)C5CCC4(C)C3(C)CC(O)C2(CO)C2(CCCC2)C1
InChIInChI=1S/C35H56O6/c1-29(2)16-22-21-15-23(38)28-30(3)13-10-25(39)33(6,27(41)18-36)24(30)9-14-31(28,4)32(21,5)17-26(40)35(22,20-37)34(19-29)11-7-8-12-34/h15,22,24-28,36-37,39-41H,7-14,16-20H2,1-6H3
InChIKeyVPGUCBYUUOXNJG-UHFFFAOYSA-N
XLogP4.79
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.83
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one 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

(1'S,2'R,6'R,11'R,12'S,14'S,15'R,18'S,19'S,20'S)-19'-[(1S)-1,2-dihydroxyethyl]-12',20'-dihydroxy-11'-(hydroxymethyl)-8',8',14',19'-tetramethylspiro[cyclopentane-1,10'-hexacyclo[13.7.4.01,18.02,15.05,14.06,11]hexacos-4-ene]-3'-one
CID 163081174
(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162829998
(2S,4aR,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162903250
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 165342471
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 131751691
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162847585
(3S,6aR,6bS,8aR,12aS,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 69024746
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003
(4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(2-hydroxyacetyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 159548915
(1R,2S,4S,5R,8S,9S,10S,13S,14R,18R,20S,25R)-9-[(1S)-1,2-dihydroxyethyl]-13-hexyl-2,10,25-trihydroxy-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 163089834

Frequently Asked Questions

What is the IUPAC name of 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one?
The IUPAC name of 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one (CID 162832967) is 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one.
What is the SMILES notation for 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one?
The canonical SMILES for 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one is CC1(C)CC2C3=CC(=O)C4C5(C)CCC(O)C(C)(C(O)CO)C5CCC4(C)C3(C)CC(O)C2(CO)C2(CCCC2)C1.
What is the InChIKey of 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one?
The InChIKey is VPGUCBYUUOXNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O6/c1-29(2)16-22-21-15-23(38)28-30(3)13-10-25(39)33(6,27(41)18-36)24(30)9-14-31(28,4)32(21,5)17-26(40)35(22,20-37)34(19-29)11-7-8-12-34/h15,22,24-28,36-37,39-41H,7-14,16-20H2,1-6H3.
What are the key properties of 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one?
9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one has a molecular weight of 572.83 g/mol, XLogP of 4.79, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one is sourced from PubChem (CID 162832967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).