(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid

C30H48O3 — CID 101495238

IUPAC(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)C=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@]2(C)CC1
InChIInChI=1S/C30H48O3/c1-25(2)16-17-26(3)19(18-25)10-14-28(5)20(26)8-9-21-27(4)13-12-23(31)30(7,24(32)33)22(27)11-15-29(21,28)6/h18,20-23,31H,8-17H2,1-7H3,(H,32,33)/t20-,21-,22-,23+,26+,27-,28-,29-,30-/m1/s1
InChIKeyIIJZKMOSFYIFHM-YNCVGHRNSA-N
MW456.71 g/mol
LogP7.23
Rot. Bonds1

About (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid

(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 101495238) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID101495238
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)C=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@]2(C)CC1
InChIInChI=1S/C30H48O3/c1-25(2)16-17-26(3)19(18-25)10-14-28(5)20(26)8-9-21-27(4)13-12-23(31)30(7,24(32)33)22(27)11-15-29(21,28)6/h18,20-23,31H,8-17H2,1-7H3,(H,32,33)/t20-,21-,22-,23+,26+,27-,28-,29-,30-/m1/s1
InChIKeyIIJZKMOSFYIFHM-YNCVGHRNSA-N
XLogP7.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid with MolForge

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Related Compounds

(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 102587960
(3R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162912809
(1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-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,8-dicarboxylic acid
CID 14466872
(4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
CID 162912965
(3S,6R,7R,8S,11S,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 162865772
(3S,6S,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060689
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060687
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-2-oxo-3-[(E)-5-oxopent-3-en-2-ylidene]-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 10384801
5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
CID 14283221
(3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 90769682
(3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 142180874
(5aR,5bR,7aR,9S,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162969543

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid (CID 101495238) is (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid is CC1(C)C=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@]2(C)CC1.
What is the InChIKey of (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is IIJZKMOSFYIFHM-YNCVGHRNSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)16-17-26(3)19(18-25)10-14-28(5)20(26)8-9-21-27(4)13-12-23(31)30(7,24(32)33)22(27)11-15-29(21,28)6/h18,20-23,31H,8-17H2,1-7H3,(H,32,33)/t20-,21-,22-,23+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid?
(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 101495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).