5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid

C35H54O5 — CID 53318103

IUPAC5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid
SMILESCC1(C)CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H54O5/c1-30(2)17-19-35(22-40-29(39)10-8-9-28(37)38)20-18-33(6)23(24(35)21-30)11-12-26-32(5)15-14-27(36)31(3,4)25(32)13-16-34(26,33)7/h11,24-26H,8-10,12-22H2,1-7H3,(H,37,38)/t24-,25-,26+,32-,33+,34+,35+/m0/s1
InChIKeyWGMAUSSPMJLUMF-PLRBHBQHSA-N
MW554.81 g/mol
LogP8.16
Rot. Bonds6

About 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid

5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid (PubChem CID 53318103) has the molecular formula C35H54O5 and a molecular weight of 554.81 g/mol. Its IUPAC name is 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid
PubChem CID53318103
Molecular FormulaC35H54O5
Molecular Weight554.81 g/mol
Exact Mass554.40
IUPAC Name5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid
SMILESCC1(C)CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H54O5/c1-30(2)17-19-35(22-40-29(39)10-8-9-28(37)38)20-18-33(6)23(24(35)21-30)11-12-26-32(5)15-14-27(36)31(3,4)25(32)13-16-34(26,33)7/h11,24-26H,8-10,12-22H2,1-7H3,(H,37,38)/t24-,25-,26+,32-,33+,34+,35+/m0/s1
InChIKeyWGMAUSSPMJLUMF-PLRBHBQHSA-N
XLogP8.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid (CID 53318103) is 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid is CC1(C)CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is WGMAUSSPMJLUMF-PLRBHBQHSA-N. The full InChI is InChI=1S/C35H54O5/c1-30(2)17-19-35(22-40-29(39)10-8-9-28(37)38)20-18-33(6)23(24(35)21-30)11-12-26-32(5)15-14-27(36)31(3,4)25(32)13-16-34(26,33)7/h11,24-26H,8-10,12-22H2,1-7H3,(H,37,38)/t24-,25-,26+,32-,33+,34+,35+/m0/s1.
What are the key properties of 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid?
5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 554.81 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 53318103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).