(1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C49H72N4O6S — CID 137451370

About (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

(1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 137451370) has the molecular formula C49H72N4O6S and a molecular weight of 845.20 g/mol. Its IUPAC name is (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137451370
• Molecular Formula: C49H72N4O6S
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.52
• IUPAC Name: (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CC[C@@](COc7ncccc7C(N)=O)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C49H72N4O6S/c1-32(2)34-14-21-49(52-25-26-53-27-29-60(57,58)30-28-53)23-22-46(6)37(40(34)49)10-11-39-45(5)17-15-36(44(3,4)38(45)16-18-47(39,46)7)33-12-19-48(20-13-33,43(55)56)31-59-42-35(41(50)54)9-8-24-51-42/h8-9,12,15,24,34,37-40,52H,1,10-11,13-14,16-23,25-31H2,2-7H3,(H2,50,54)(H,55,56)/t34?,37-,38?,39?,40?,45+,46-,47-,48-,49+/m1/s1
• InChIKey: FDHIPCUCKMPHFC-FDVIWGDASA-N
• XLogP: 8.01
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	8.01
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 (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 137451370) is (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)C1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CC[C@@](COc7ncccc7C(N)=O)(C(=O)O)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is FDHIPCUCKMPHFC-FDVIWGDASA-N. The full InChI is InChI=1S/C49H72N4O6S/c1-32(2)34-14-21-49(52-25-26-53-27-29-60(57,58)30-28-53)23-22-46(6)37(40(34)49)10-11-39-45(5)17-15-36(44(3,4)38(45)16-18-47(39,46)7)33-12-19-48(20-13-33,43(55)56)31-59-42-35(41(50)54)9-8-24-51-42/h8-9,12,15,24,34,37-40,52H,1,10-11,13-14,16-23,25-31H2,2-7H3,(H2,50,54)(H,55,56)/t34?,37-,38?,39?,40?,45+,46-,47-,48-,49+/m1/s1.

What are the key properties of (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

(1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 845.20 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-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]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).