4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one

C30H48O4 — CID 162868511

IUPAC4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one
SMILESCC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1=O
InChIInChI=1S/C30H48O4/c1-25(2)16-22(33)27(4)14-15-29(6)18(23(27)24(25)34)8-9-20-26(3)12-11-21(32)28(5,17-31)19(26)10-13-30(20,29)7/h8,19-23,31-33H,9-17H2,1-7H3
InChIKeyNXFZOPWISUHFDD-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.29
Rot. Bonds1

About 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one

4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one (PubChem CID 162868511) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one.

Molecular Properties

Compound Name4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one
PubChem CID162868511
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one
SMILESCC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1=O
InChIInChI=1S/C30H48O4/c1-25(2)16-22(33)27(4)14-15-29(6)18(23(27)24(25)34)8-9-20-26(3)12-11-21(32)28(5,17-31)19(26)10-13-30(20,29)7/h8,19-23,31-33H,9-17H2,1-7H3
InChIKeyNXFZOPWISUHFDD-UHFFFAOYSA-N
XLogP5.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-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

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 102484852
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
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-en-22-one
CID 162948673
methyl (2S,4R,4aR,6aR,6aS,6bR,9S,10S,12aR,14bS)-4,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 10074785
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
(3S,4R,6aR,6bS,8aR,9S,10R,12aR,14aR,14bR)-4-(hydroxymethyl)-9,10-dimethoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 21136241
(2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 21123690
sodium;(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;hydride
CID 173298670
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-9-ethoxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 20696432
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 14059499
(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 14059500
(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol
CID 21136259

Frequently Asked Questions

What is the IUPAC name of 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one?
The IUPAC name of 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one (CID 162868511) is 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one.
What is the SMILES notation for 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one?
The canonical SMILES for 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one is CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1=O.
What is the InChIKey of 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one?
The InChIKey is NXFZOPWISUHFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-25(2)16-22(33)27(4)14-15-29(6)18(23(27)24(25)34)8-9-20-26(3)12-11-21(32)28(5,17-31)19(26)10-13-30(20,29)7/h8,19-23,31-33H,9-17H2,1-7H3.
What are the key properties of 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one?
4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one has a molecular weight of 472.71 g/mol, XLogP of 5.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one is sourced from PubChem (CID 162868511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).