(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid

C29H48O6 — CID 25060511

IUPAC(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CC[C@@]3(C)C4CCC5C(C)(C)[C@@H](O)[C@@H](O)C[C@]5(C)C4CC(O)C3(O)C2C1
InChIInChI=1S/C29H48O6/c1-24(2)9-11-28(23(33)34)12-10-27(6)16-7-8-19-25(3,4)22(32)18(30)14-26(19,5)17(16)13-21(31)29(27,35)20(28)15-24/h16-22,30-32,35H,7-15H2,1-6H3,(H,33,34)/t16?,17?,18-,19?,20?,21?,22-,26+,27-,28?,29?/m0/s1
InChIKeyOPCDKMGUXDEMEK-ALVCBRKCSA-N
MW492.70 g/mol
LogP3.98
Rot. Bonds1

About (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid

(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 25060511) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID25060511
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CC[C@@]3(C)C4CCC5C(C)(C)[C@@H](O)[C@@H](O)C[C@]5(C)C4CC(O)C3(O)C2C1
InChIInChI=1S/C29H48O6/c1-24(2)9-11-28(23(33)34)12-10-27(6)16-7-8-19-25(3,4)22(32)18(30)14-26(19,5)17(16)13-21(31)29(27,35)20(28)15-24/h16-22,30-32,35H,7-15H2,1-6H3,(H,33,34)/t16?,17?,18-,19?,20?,21?,22-,26+,27-,28?,29?/m0/s1
InChIKeyOPCDKMGUXDEMEK-ALVCBRKCSA-N
XLogP3.98
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 163081248
(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
CID 91269020
(4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 91518269
(4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 22807284
(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
(4aR,6aS,6bR,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146158569
(1R,3aS,5aR,5bR,7S,7aR,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 22211117

Frequently Asked Questions

What is the IUPAC name of (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
The IUPAC name of (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid (CID 25060511) is (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
The canonical SMILES for (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CC[C@@]3(C)C4CCC5C(C)(C)[C@@H](O)[C@@H](O)C[C@]5(C)C4CC(O)C3(O)C2C1.
What is the InChIKey of (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
The InChIKey is OPCDKMGUXDEMEK-ALVCBRKCSA-N. The full InChI is InChI=1S/C29H48O6/c1-24(2)9-11-28(23(33)34)12-10-27(6)16-7-8-19-25(3,4)22(32)18(30)14-26(19,5)17(16)13-21(31)29(27,35)20(28)15-24/h16-22,30-32,35H,7-15H2,1-6H3,(H,33,34)/t16?,17?,18-,19?,20?,21?,22-,26+,27-,28?,29?/m0/s1.
What are the key properties of (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid?
(6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 492.70 g/mol, XLogP of 3.98, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10R,11S,12aR)-10,11,14,14a-tetrahydroxy-2,2,6a,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 25060511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).