2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid

C42H64F2N2O4S — CID 130413795

About 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid

2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid (PubChem CID 130413795) has the molecular formula C42H64F2N2O4S and a molecular weight of 731.05 g/mol. Its IUPAC name is 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid
• PubChem CID: 130413795
• Molecular Formula: C42H64F2N2O4S
• Molecular Weight: 731.05 g/mol
• Exact Mass: 730.46
• IUPAC Name: 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid
• SMILES: C=C(C)[C@@H]1CCC2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(F)(F)C(=O)O)C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H64F2N2O4S/c1-27(2)30-12-17-41(45-20-21-46-22-24-51(49,50)25-23-46)19-18-39(6)32(35(30)41)10-11-34-38(5)15-13-31(37(3,4)33(38)14-16-40(34,39)7)28-8-9-29(26-28)42(43,44)36(47)48/h8,13,29-30,32-35,45H,1,9-12,14-26H2,2-7H3,(H,47,48)/t29?,30-,32+,33-,34+,35+,38-,39+,40+,41?/m0/s1
• InChIKey: MFGPIAGHPRTAIB-ZFFBFIHYSA-N
• XLogP: 8.31
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.05
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid?

The IUPAC name of 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid (CID 130413795) is 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid is C=C(C)[C@@H]1CCC2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(F)(F)C(=O)O)C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid?

The InChIKey is MFGPIAGHPRTAIB-ZFFBFIHYSA-N. The full InChI is InChI=1S/C42H64F2N2O4S/c1-27(2)30-12-17-41(45-20-21-46-22-24-51(49,50)25-23-46)19-18-39(6)32(35(30)41)10-11-34-38(5)15-13-31(37(3,4)33(38)14-16-40(34,39)7)28-8-9-29(26-28)42(43,44)36(47)48/h8,13,29-30,32-35,45H,1,9-12,14-26H2,2-7H3,(H,47,48)/t29?,30-,32+,33-,34+,35+,38-,39+,40+,41?/m0/s1.

What are the key properties of 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid?

2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid has a molecular weight of 731.05 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclopent-3-en-1-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 130413795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).