4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene

C48H77NO4S — CID 145082130

About 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene (PubChem CID 145082130) has the molecular formula C48H77NO4S and a molecular weight of 764.21 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene.

Molecular Properties

• Compound Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene
• PubChem CID: 145082130
• Molecular Formula: C48H77NO4S
• Molecular Weight: 764.21 g/mol
• Exact Mass: 763.56
• IUPAC Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene
• SMILES: C=C(C)C.CC.CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CCC[C@]5(/C=C/CN5CCS(=O)(=O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C40H57NO4S.C4H8.2C2H6/c1-36(2)30(28-9-11-29(12-10-28)35(42)43)15-19-37(3)33(36)16-20-39(5)34(37)14-13-31-32-8-6-17-40(32,22-21-38(31,39)4)18-7-23-41-24-26-46(44,45)27-25-41;1-4(2)3;2*1-2/h7,9-12,15,18,31-34H,6,8,13-14,16-17,19-27H2,1-5H3,(H,42,43);1H2,2-3H3;2*1-2H3/b18-7+;;;/t31-,32-,33+,34-,37+,38-,39-,40+;;;/m1.../s1
• InChIKey: YDBOTKSDYCXPRM-RMUMZDGVSA-N
• XLogP: 12.15
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.21
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene?

The IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene (CID 145082130) is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene.

What is the SMILES notation for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene?

The canonical SMILES for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene is C=C(C)C.CC.CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CCC[C@]5(/C=C/CN5CCS(=O)(=O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene?

The InChIKey is YDBOTKSDYCXPRM-RMUMZDGVSA-N. The full InChI is InChI=1S/C40H57NO4S.C4H8.2C2H6/c1-36(2)30(28-9-11-29(12-10-28)35(42)43)15-19-37(3)33(36)16-20-39(5)34(37)14-13-31-32-8-6-17-40(32,22-21-38(31,39)4)18-7-23-41-24-26-46(44,45)27-25-41;1-4(2)3;2*1-2/h7,9-12,15,18,31-34H,6,8,13-14,16-17,19-27H2,1-5H3,(H,42,43);1H2,2-3H3;2*1-2H3/b18-7+;;;/t31-,32-,33+,34-,37+,38-,39-,40+;;;/m1.../s1.

What are the key properties of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene?

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene has a molecular weight of 764.21 g/mol, XLogP of 12.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene is sourced from PubChem (CID 145082130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).