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

C30H46O5 — CID 101499069

IUPAC(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H46O5/c1-25(2)20-8-11-29(6)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-27(4,24(34)35)13-12-26(18,3)16-22(33)30(17,29)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21+,22+,23-,26-,27+,28+,29-,30+/m1/s1
InChIKeyAZNYAQQKSCLRPZ-FRWREJTRSA-N
MW486.69 g/mol
LogP5.38
Rot. Bonds1

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

(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 101499069) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID101499069
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H46O5/c1-25(2)20-8-11-29(6)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-27(4,24(34)35)13-12-26(18,3)16-22(33)30(17,29)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21+,22+,23-,26-,27+,28+,29-,30+/m1/s1
InChIKeyAZNYAQQKSCLRPZ-FRWREJTRSA-N
XLogP5.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 124721092
(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 46239050
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;propane-1,3-diamine
CID 68989471
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;butane-1,4-diamine
CID 46918211
deuterio (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 164673137

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 101499069) is (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is AZNYAQQKSCLRPZ-FRWREJTRSA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)20-8-11-29(6)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-27(4,24(34)35)13-12-26(18,3)16-22(33)30(17,29)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21+,22+,23-,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 5.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 101499069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).