(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C30H48O7 — CID 69277309

IUPAC(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(CO)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CCC(O)(O)C(C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O7/c1-24(16-31)9-11-28(23(34)35)12-13-29(18-33)19(20(28)15-24)5-6-21-25(2)10-14-30(36,37)27(4,17-32)22(25)7-8-26(21,29)3/h5,20-22,31-33,36-37H,6-18H2,1-4H3,(H,34,35)/t20-,21+,22+,24?,25+,26+,27?,28-,29-/m0/s1
InChIKeyLOTDUOXORPIXSR-QLQFTNJESA-N
MW520.71 g/mol
LogP3.47
Rot. Bonds4

About (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 69277309) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID69277309
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(CO)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CCC(O)(O)C(C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O7/c1-24(16-31)9-11-28(23(34)35)12-13-29(18-33)19(20(28)15-24)5-6-21-25(2)10-14-30(36,37)27(4,17-32)22(25)7-8-26(21,29)3/h5,20-22,31-33,36-37H,6-18H2,1-4H3,(H,34,35)/t20-,21+,22+,24?,25+,26+,27?,28-,29-/m0/s1
InChIKeyLOTDUOXORPIXSR-QLQFTNJESA-N
XLogP3.47
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(4aS,6aR,6aR,6bR,12aS)-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 10789992
(4aS,6aR,6aR,6bR,8aS,12aS,14bS)-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 21146974
(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
(2R,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-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 10929250
10,11-dihydroxy-2,9-bis(hydroxymethyl)-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 162919040
(4aR,6aR,6aS,6bR,10S,11R,12aR,14bR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-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 90742383
(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
methyl (4aS,6aR,6aR,6bR,12aR)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 10576857
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-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 10649497
10-hydroxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 75051803
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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 162944987
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 69277309) is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(CO)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CCC(O)(O)C(C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is LOTDUOXORPIXSR-QLQFTNJESA-N. The full InChI is InChI=1S/C30H48O7/c1-24(16-31)9-11-28(23(34)35)12-13-29(18-33)19(20(28)15-24)5-6-21-25(2)10-14-30(36,37)27(4,17-32)22(25)7-8-26(21,29)3/h5,20-22,31-33,36-37H,6-18H2,1-4H3,(H,34,35)/t20-,21+,22+,24?,25+,26+,27?,28-,29-/m0/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 520.71 g/mol, XLogP of 3.47, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10,10-dihydroxy-2,6a,9-tris(hydroxymethyl)-2,6b,9,12a-tetramethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 69277309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).