(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

C30H48O4 — CID 68934596

IUPAC(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC(O)=C(O)C(C)(C(=O)O)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C
InChIInChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h17-19,21-23,31-32H,8-16H2,1-7H3,(H,33,34)/t17-,18+,19-,21-,22?,23+,26-,27-,28-,29-,30?/m1/s1
InChIKeyVIORDVZOFQUBPC-UXIQCRJMSA-N
MW472.71 g/mol
LogP7.75
Rot. Bonds1

About (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid (PubChem CID 68934596) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

Compound Name(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
PubChem CID68934596
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC(O)=C(O)C(C)(C(=O)O)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C
InChIInChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h17-19,21-23,31-32H,8-16H2,1-7H3,(H,33,34)/t17-,18+,19-,21-,22?,23+,26-,27-,28-,29-,30?/m1/s1
InChIKeyVIORDVZOFQUBPC-UXIQCRJMSA-N
XLogP7.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid 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

(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid
CID 174635163
sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride
CID 174144374
(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene
CID 91547753
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-[3-[[(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-carboxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-yl]oxy]-3-oxopropanoyl]oxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid
CID 174565532
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;2-(2-hydroxyethylamino)ethanol
CID 138472765
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-3,3,4,4,6a,6b,8a,11,12,14b-decamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-ol
CID 174459630
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
CID 174459788
(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol
CID 174910159
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 143591175
(2R)-2-[(1R,3aR,5aR,5bR,9R,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 78426893
potassium;[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-3-sulfanyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-yl] 2-methylprop-2-enoate;hydride
CID 174872442

Frequently Asked Questions

What is the IUPAC name of (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?
The IUPAC name of (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid (CID 68934596) is (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid.
What is the SMILES notation for (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?
The canonical SMILES for (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC(O)=C(O)C(C)(C(=O)O)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C.
What is the InChIKey of (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?
The InChIKey is VIORDVZOFQUBPC-UXIQCRJMSA-N. The full InChI is InChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h17-19,21-23,31-32H,8-16H2,1-7H3,(H,33,34)/t17-,18+,19-,21-,22?,23+,26-,27-,28-,29-,30?/m1/s1.
What are the key properties of (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?
(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 7.75, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 68934596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).