cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene

C49H74N2O10 — CID 145196471

About cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene

cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene (PubChem CID 145196471) has the molecular formula C49H74N2O10 and a molecular weight of 851.13 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene.

Molecular Properties

• Compound Name: cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene
• PubChem CID: 145196471
• Molecular Formula: C49H74N2O10
• Molecular Weight: 851.13 g/mol
• Exact Mass: 850.53
• IUPAC Name: cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene
• SMILES: C=C.CCOC(=O)CNC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC5=CC=CCC5)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)NCC(=O)OCC
• InChI: InChI=1S/C47H70N2O10.C2H4/c1-9-55-37(50)27-48-40(53)58-30-44(6)34-18-21-46(8)35(43(34,5)20-19-36(44)59-41(54)49-28-38(51)56-10-2)17-16-32-33-26-42(3,4)22-24-47(33,25-23-45(32,46)7)39(52)57-29-31-14-12-11-13-15-31;1-2/h11-12,14,16,33-36H,9-10,13,15,17-30H2,1-8H3,(H,48,53)(H,49,54);1-2H2/t33-,34?,35?,36-,43-,44-,45+,46+,47-;/m0./s1
• InChIKey: VLNMMJMTDYITIH-RPPREHTQSA-N
• XLogP: 9.34
• TPSA: 155.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene?

The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene (CID 145196471) is cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene.

What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene?

The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene is C=C.CCOC(=O)CNC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC5=CC=CCC5)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)NCC(=O)OCC.

What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene?

The InChIKey is VLNMMJMTDYITIH-RPPREHTQSA-N. The full InChI is InChI=1S/C47H70N2O10.C2H4/c1-9-55-37(50)27-48-40(53)58-30-44(6)34-18-21-46(8)35(43(34,5)20-19-36(44)59-41(54)49-28-38(51)56-10-2)17-16-32-33-26-42(3,4)22-24-47(33,25-23-45(32,46)7)39(52)57-29-31-14-12-11-13-15-31;1-2/h11-12,14,16,33-36H,9-10,13,15,17-30H2,1-8H3,(H,48,53)(H,49,54);1-2H2/t33-,34?,35?,36-,43-,44-,45+,46+,47-;/m0./s1.

What are the key properties of cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene?

cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene has a molecular weight of 851.13 g/mol, XLogP of 9.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-1,3-dien-1-ylmethyl (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-9-[(2-ethoxy-2-oxoethyl)carbamoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;ethene is sourced from PubChem (CID 145196471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).