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

C38H50O5 — CID 138502187

IUPAC(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)=CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C38H50O5/c1-33(2)25(31(40)41)13-15-36(5)29(33)14-16-38(7)30(36)28(39)21-26-27-22-35(4,18-17-34(27,3)19-20-37(26,38)6)32(42)43-23-24-11-9-8-10-12-24/h8-13,21,27,29-30H,14-20,22-23H2,1-7H3,(H,40,41)/t27-,29?,30?,34+,35-,36-,37+,38+/m0/s1
InChIKeyGLRUDDULJUVWPY-MZHBADCOSA-N
MW586.81 g/mol
LogP8.33
Rot. Bonds4

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

(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid (PubChem CID 138502187) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid.

Molecular Properties

Compound Name(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
PubChem CID138502187
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)=CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C38H50O5/c1-33(2)25(31(40)41)13-15-36(5)29(33)14-16-38(7)30(36)28(39)21-26-27-22-35(4,18-17-34(27,3)19-20-37(26,38)6)32(42)43-23-24-11-9-8-10-12-24/h8-13,21,27,29-30H,14-20,22-23H2,1-7H3,(H,40,41)/t27-,29?,30?,34+,35-,36-,37+,38+/m0/s1
InChIKeyGLRUDDULJUVWPY-MZHBADCOSA-N
XLogP8.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142548269
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benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-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
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Frequently Asked Questions

What is the IUPAC name of (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid?
The IUPAC name of (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid (CID 138502187) is (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid.
What is the SMILES notation for (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid?
The canonical SMILES for (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid is CC1(C)C(C(=O)O)=CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]21C.
What is the InChIKey of (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid?
The InChIKey is GLRUDDULJUVWPY-MZHBADCOSA-N. The full InChI is InChI=1S/C38H50O5/c1-33(2)25(31(40)41)13-15-36(5)29(33)14-16-38(7)30(36)28(39)21-26-27-22-35(4,18-17-34(27,3)19-20-37(26,38)6)32(42)43-23-24-11-9-8-10-12-24/h8-13,21,27,29-30H,14-20,22-23H2,1-7H3,(H,40,41)/t27-,29?,30?,34+,35-,36-,37+,38+/m0/s1.
What are the key properties of (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid?
(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid has a molecular weight of 586.81 g/mol, XLogP of 8.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid is sourced from PubChem (CID 138502187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).