(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid

C35H52O7 — CID 58867985

IUPAC(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)CC=O)C(=CCC4[C@@]5(C)CCC6(OCCO6)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H52O7/c1-29(2)12-14-33(28(38)39)15-16-34(22-40-27(37)10-18-36)23(24(33)21-29)7-8-26-31(5)13-17-35(41-19-20-42-35)30(3,4)25(31)9-11-32(26,34)6/h7,18,24-26H,8-17,19-22H2,1-6H3,(H,38,39)/t24-,25?,26?,31-,32+,33-,34-/m0/s1
InChIKeyQPGBGXJEDRITNI-UMBNYSGESA-N
MW584.79 g/mol
LogP6.73
Rot. Bonds5

About (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid

(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid (PubChem CID 58867985) has the molecular formula C35H52O7 and a molecular weight of 584.79 g/mol. Its IUPAC name is (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid.

Molecular Properties

Compound Name(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid
PubChem CID58867985
Molecular FormulaC35H52O7
Molecular Weight584.79 g/mol
Exact Mass584.37
IUPAC Name(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)CC=O)C(=CCC4[C@@]5(C)CCC6(OCCO6)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H52O7/c1-29(2)12-14-33(28(38)39)15-16-34(22-40-27(37)10-18-36)23(24(33)21-29)7-8-26-31(5)13-17-35(41-19-20-42-35)30(3,4)25(31)9-11-32(26,34)6/h7,18,24-26H,8-17,19-22H2,1-6H3,(H,38,39)/t24-,25?,26?,31-,32+,33-,34-/m0/s1
InChIKeyQPGBGXJEDRITNI-UMBNYSGESA-N
XLogP6.73
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid with MolForge

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Related Compounds

(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
(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,6aR,6aR,6bR,8aS,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-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 162944613
(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
6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163099075
(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
CID 10531607
(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-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-carboxylic acid
CID 10653488
(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
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-(acetyloxymethyl)-10,11-dihydroxy-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 122401667
(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
(4aS,6aR,6aS,6bR,8aS,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-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 162995320

Frequently Asked Questions

What is the IUPAC name of (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid?
The IUPAC name of (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid (CID 58867985) is (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid.
What is the SMILES notation for (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid?
The canonical SMILES for (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)CC=O)C(=CCC4[C@@]5(C)CCC6(OCCO6)C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid?
The InChIKey is QPGBGXJEDRITNI-UMBNYSGESA-N. The full InChI is InChI=1S/C35H52O7/c1-29(2)12-14-33(28(38)39)15-16-34(22-40-27(37)10-18-36)23(24(33)21-29)7-8-26-31(5)13-17-35(41-19-20-42-35)30(3,4)25(31)9-11-32(26,34)6/h7,18,24-26H,8-17,19-22H2,1-6H3,(H,38,39)/t24-,25?,26?,31-,32+,33-,34-/m0/s1.
What are the key properties of (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid?
(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid has a molecular weight of 584.79 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid is sourced from PubChem (CID 58867985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).