[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

C41H57NO4 — CID 58081823

About [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 58081823) has the molecular formula C41H57NO4 and a molecular weight of 627.91 g/mol. Its IUPAC name is [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• PubChem CID: 58081823
• Molecular Formula: C41H57NO4
• Molecular Weight: 627.91 g/mol
• Exact Mass: 627.43
• IUPAC Name: [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)NC1Cc2ccccc2C1
• InChI: InChI=1S/C41H57NO4/c1-24-13-16-37(4)19-20-39(6)30(34(37)25(24)2)23-31(44)35-38(5)17-15-33(46-26(3)43)41(8,32(38)14-18-40(35,39)7)36(45)42-29-21-27-11-9-10-12-28(27)22-29/h9-12,23-25,29,32-35H,13-22H2,1-8H3,(H,42,45)/t24-,25+,32?,33-,34?,35?,37-,38+,39-,40-,41-/m1/s1
• InChIKey: OUEDYNREWCLDBY-UXVCKFIBSA-N
• XLogP: 8.04
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.91
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

The IUPAC name of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (CID 58081823) is [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

What is the SMILES notation for [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

The canonical SMILES for [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)NC1Cc2ccccc2C1.

What is the InChIKey of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

The InChIKey is OUEDYNREWCLDBY-UXVCKFIBSA-N. The full InChI is InChI=1S/C41H57NO4/c1-24-13-16-37(4)19-20-39(6)30(34(37)25(24)2)23-31(44)35-38(5)17-15-33(46-26(3)43)41(8,32(38)14-18-40(35,39)7)36(45)42-29-21-27-11-9-10-12-28(27)22-29/h9-12,23-25,29,32-35H,13-22H2,1-8H3,(H,42,45)/t24-,25+,32?,33-,34?,35?,37-,38+,39-,40-,41-/m1/s1.

What are the key properties of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 627.91 g/mol, XLogP of 8.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 58081823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).