(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C35H56O5 — CID 162866122

IUPAC(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24+,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1
InChIKeyVNSKBPUANWSMPF-HSCDEYQLSA-N
MW556.83 g/mol
LogP7.80
Rot. Bonds4

About (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162866122) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID162866122
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24+,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1
InChIKeyVNSKBPUANWSMPF-HSCDEYQLSA-N
XLogP7.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 93326870
(1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aS,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162954304
1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162963114
(3R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 91145344
(1R,4aS,6aS,6bR,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146156621
(1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 158269350
(4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 71680581
(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
CID 26250642
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxyacetyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 102034242
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162959313
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14055737
(1R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 138113891

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162866122) is (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is VNSKBPUANWSMPF-HSCDEYQLSA-N. The full InChI is InChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24+,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1.
What are the key properties of (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 556.83 g/mol, XLogP of 7.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162866122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).