(1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol

C30H50O5 — CID 163033258

IUPAC(1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol
SMILESC[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O
InChIInChI=1S/C30H50O5/c1-18-9-11-25(2)13-14-27(4)19(23(25)29(18,6)35)7-8-21-26(3)15-20(33)24(34)30(16-31,17-32)22(26)10-12-28(21,27)5/h7,18,20-24,31-35H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26-,27-,28-,29-/m1/s1
InChIKeyRLCUKXXGZYXKAF-GVRCQVSGSA-N
MW490.73 g/mol
LogP4.06
Rot. Bonds2

About (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol

(1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol (PubChem CID 163033258) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol.

Molecular Properties

Compound Name(1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol
PubChem CID163033258
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol
SMILESC[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O
InChIInChI=1S/C30H50O5/c1-18-9-11-25(2)13-14-27(4)19(23(25)29(18,6)35)7-8-21-26(3)15-20(33)24(34)30(16-31,17-32)22(26)10-12-28(21,27)5/h7,18,20-24,31-35H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26-,27-,28-,29-/m1/s1
InChIKeyRLCUKXXGZYXKAF-GVRCQVSGSA-N
XLogP4.06
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol 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

(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162959313
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 175569204
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14055737
(1R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 138113891
(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 95223073
(1R,2S,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162916084
(1S,2S,4aR,6aS,6aS,6bS,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 93472824
(1R,4aS,6aS,6bR,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146156621
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162925753
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 23259302
(2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 172883519
[(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol
CID 163713869

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol?
The IUPAC name of (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol (CID 163033258) is (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol.
What is the SMILES notation for (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol?
The canonical SMILES for (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol is C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O.
What is the InChIKey of (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol?
The InChIKey is RLCUKXXGZYXKAF-GVRCQVSGSA-N. The full InChI is InChI=1S/C30H50O5/c1-18-9-11-25(2)13-14-27(4)19(23(25)29(18,6)35)7-8-21-26(3)15-20(33)24(34)30(16-31,17-32)22(26)10-12-28(21,27)5/h7,18,20-24,31-35H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol?
(1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol has a molecular weight of 490.73 g/mol, XLogP of 4.06, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-9,9-bis(hydroxymethyl)-1,2,4a,6a,6b,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10,11-triol is sourced from PubChem (CID 163033258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).