2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid

C46H76N2O7S — CID 168784637

About 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid

2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid (PubChem CID 168784637) has the molecular formula C46H76N2O7S and a molecular weight of 801.19 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid
• PubChem CID: 168784637
• Molecular Formula: C46H76N2O7S
• Molecular Weight: 801.19 g/mol
• Exact Mass: 800.54
• IUPAC Name: 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC[C@H]([C@@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6[C@@H](CC(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H76N2O7S/c1-28(2)30-13-19-46(47-22-16-33(29(3)49)48-23-25-56(53,54)26-24-48)21-20-44(9)31(38(30)46)11-12-35-43(8)17-15-36(42(6,7)34(43)14-18-45(35,44)10)55-40(52)39-32(27-37(50)51)41(39,4)5/h29-36,38-39,47,49H,1,11-27H2,2-10H3,(H,50,51)/t29-,30+,31-,32-,33-,34+,35-,36+,38-,39-,43+,44-,45-,46+/m1/s1
• InChIKey: LEAPQLDUTTVSJG-IAXCVEQYSA-N
• XLogP: 7.51
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.19
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid?

The IUPAC name of 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid (CID 168784637) is 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid.

What is the SMILES notation for 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid?

The canonical SMILES for 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid is C=C(C)[C@@H]1CC[C@]2(NCC[C@H]([C@@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6[C@@H](CC(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid?

The InChIKey is LEAPQLDUTTVSJG-IAXCVEQYSA-N. The full InChI is InChI=1S/C46H76N2O7S/c1-28(2)30-13-19-46(47-22-16-33(29(3)49)48-23-25-56(53,54)26-24-48)21-20-44(9)31(38(30)46)11-12-35-43(8)17-15-36(42(6,7)34(43)14-18-45(35,44)10)55-40(52)39-32(27-37(50)51)41(39,4)5/h29-36,38-39,47,49H,1,11-27H2,2-10H3,(H,50,51)/t29-,30+,31-,32-,33-,34+,35-,36+,38-,39-,43+,44-,45-,46+/m1/s1.

What are the key properties of 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid?

2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid has a molecular weight of 801.19 g/mol, XLogP of 7.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(3R,4R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-hydroxypentyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclopropyl]acetic acid is sourced from PubChem (CID 168784637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).