methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate

C33H52O4 — CID 162922926

IUPACmethyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(5)24-11-10-22-23-20-28(2,3)16-17-29(23,4)18-19-31(22,6)32(24,7)15-12-25(30)33(26,8)27(35)36-9/h10,23-26H,11-20H2,1-9H3/t23-,24+,25+,26+,29+,30+,31+,32+,33+/m0/s1
InChIKeyZULABMXYLORHKH-NTFZVIKMSA-N
MW512.78 g/mol
LogP7.89
Rot. Bonds2

About methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate

methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate (PubChem CID 162922926) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate
PubChem CID162922926
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Namemethyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(5)24-11-10-22-23-20-28(2,3)16-17-29(23,4)18-19-31(22,6)32(24,7)15-12-25(30)33(26,8)27(35)36-9/h10,23-26H,11-20H2,1-9H3/t23-,24+,25+,26+,29+,30+,31+,32+,33+/m0/s1
InChIKeyZULABMXYLORHKH-NTFZVIKMSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate?
The IUPAC name of methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate (CID 162922926) is methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate.
What is the SMILES notation for methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate?
The canonical SMILES for methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate is COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O.
What is the InChIKey of methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate?
The InChIKey is ZULABMXYLORHKH-NTFZVIKMSA-N. The full InChI is InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(5)24-11-10-22-23-20-28(2,3)16-17-29(23,4)18-19-31(22,6)32(24,7)15-12-25(30)33(26,8)27(35)36-9/h10,23-26H,11-20H2,1-9H3/t23-,24+,25+,26+,29+,30+,31+,32+,33+/m0/s1.
What are the key properties of methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate?
methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate has a molecular weight of 512.78 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylate is sourced from PubChem (CID 162922926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).