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

C30H46O7 — CID 102067274

IUPAC(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CO)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1
InChIInChI=1S/C30H46O7/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
InChIKeyZRACRHQLAUZTFO-MYLFLSLOSA-N
MW518.69 g/mol
LogP4.24
Rot. Bonds3

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

(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid (PubChem CID 102067274) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
PubChem CID102067274
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CO)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1
InChIInChI=1S/C30H46O7/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
InChIKeyZRACRHQLAUZTFO-MYLFLSLOSA-N
XLogP4.24
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 163081248
(4aS,6aS,6bR,10S,12R,12aR,14aS)-10,12-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 10322601
(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
(2S,3S,4S,4aR,6aR,6bR,8aS,12aR,14aS,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
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CID 162919038
(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
(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid
CID 162915683
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid?
The IUPAC name of (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid (CID 102067274) is (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid.
What is the SMILES notation for (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid?
The canonical SMILES for (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid is CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CO)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1.
What is the InChIKey of (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid?
The InChIKey is ZRACRHQLAUZTFO-MYLFLSLOSA-N. The full InChI is InChI=1S/C30H46O7/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1.
What are the key properties of (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid?
(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 4.24, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid is sourced from PubChem (CID 102067274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).