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

C33H52O5 — CID 67868321

IUPAC(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCCC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H52O5/c1-28(2)23-10-14-33(7)24(31(23,5)13-11-25(28)38-19-12-26(34)35)9-8-21-22-20-30(4,27(36)37)16-15-29(22,3)17-18-32(21,33)6/h8,22-25H,9-20H2,1-7H3,(H,34,35)(H,36,37)/t22-,23?,24+,25-,29+,30?,31-,32+,33+/m0/s1
InChIKeyCWCGOLFDVGIUOR-GANWPVNRSA-N
MW528.77 g/mol
LogP7.73
Rot. Bonds5

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

(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 67868321) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID67868321
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCCC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H52O5/c1-28(2)23-10-14-33(7)24(31(23,5)13-11-25(28)38-19-12-26(34)35)9-8-21-22-20-30(4,27(36)37)16-15-29(22,3)17-18-32(21,33)6/h8,22-25H,9-20H2,1-7H3,(H,34,35)(H,36,37)/t22-,23?,24+,25-,29+,30?,31-,32+,33+/m0/s1
InChIKeyCWCGOLFDVGIUOR-GANWPVNRSA-N
XLogP7.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-(carboxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 67830076
(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 22210162
(2S,4aS,6aR,6aR,6bS,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 51714313
(2S,4aS,6aR,6bR,10S,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid;thionyl dichloride
CID 90840214
(2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 21123690
10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 74342503
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
CID 162922492
(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 15756452
6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 13457498
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 163028976
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 67868321) is (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCCC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The InChIKey is CWCGOLFDVGIUOR-GANWPVNRSA-N. The full InChI is InChI=1S/C33H52O5/c1-28(2)23-10-14-33(7)24(31(23,5)13-11-25(28)38-19-12-26(34)35)9-8-21-22-20-30(4,27(36)37)16-15-29(22,3)17-18-32(21,33)6/h8,22-25H,9-20H2,1-7H3,(H,34,35)(H,36,37)/t22-,23?,24+,25-,29+,30?,31-,32+,33+/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 528.77 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-(2-carboxyethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 67868321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).