(3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C29H44O5 — CID 102278340

IUPAC(3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESC=C1C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O
InChIInChI=1S/C29H44O5/c1-17-14-19-18-6-7-22-25(2)10-9-23(32)26(3,16-30)21(25)8-11-28(22,5)27(18,4)12-13-29(19,24(33)34)15-20(17)31/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20-,21+,22+,23-,25-,26-,27+,28+,29+/m0/s1
InChIKeyOGGDJTVGRGWLTQ-RUSUOSSSSA-N
MW472.67 g/mol
LogP4.71
Rot. Bonds2

About (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 102278340) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID102278340
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESC=C1C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O
InChIInChI=1S/C29H44O5/c1-17-14-19-18-6-7-22-25(2)10-9-23(32)26(3,16-30)21(25)8-11-28(22,5)27(18,4)12-13-29(19,24(33)34)15-20(17)31/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20-,21+,22+,23-,25-,26-,27+,28+,29+/m0/s1
InChIKeyOGGDJTVGRGWLTQ-RUSUOSSSSA-N
XLogP4.71
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(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
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
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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;(4aS,6aS,6bR,9R,10S,12aR)-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 159422450
(2S,4aR,6aR,6aS,6bS,8aS,9R,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162953934
(2S,4aR,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162953932
(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
(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
(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol
CID 15560302
(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
ethyl (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-carboxylate
CID 24721023
(4aS,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162963162
(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 137346009

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 102278340) is (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C=C1C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O.
What is the InChIKey of (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is OGGDJTVGRGWLTQ-RUSUOSSSSA-N. The full InChI is InChI=1S/C29H44O5/c1-17-14-19-18-6-7-22-25(2)10-9-23(32)26(3,16-30)21(25)8-11-28(22,5)27(18,4)12-13-29(19,24(33)34)15-20(17)31/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20-,21+,22+,23-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 472.67 g/mol, XLogP of 4.71, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 102278340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).