(1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C50H73N3O7S — CID 137451500

About (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

(1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 137451500) has the molecular formula C50H73N3O7S and a molecular weight of 860.21 g/mol. Its IUPAC name is (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137451500
• Molecular Formula: C50H73N3O7S
• Molecular Weight: 860.21 g/mol
• Exact Mass: 859.52
• IUPAC Name: (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-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](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C(=O)OC)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H73N3O7S/c1-33(2)35-15-22-50(52-26-27-53-28-30-61(57,58)31-29-53)24-23-47(6)38(41(35)50)11-12-40-46(5)18-16-37(45(3,4)39(46)17-19-48(40,47)7)34-13-20-49(21-14-34,44(55)56)32-60-42-36(43(54)59-8)10-9-25-51-42/h9-10,13,16,25,35,38-41,52H,1,11-12,14-15,17-24,26-32H2,2-8H3,(H,55,56)/t35?,38-,39+,40-,41-,46+,47-,48-,49+,50+/m1/s1
• InChIKey: PWABQYSLCKQWSZ-NUPPCZONSA-N
• XLogP: 8.69
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.21
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 137451500) is (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-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](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C(=O)OC)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is PWABQYSLCKQWSZ-NUPPCZONSA-N. The full InChI is InChI=1S/C50H73N3O7S/c1-33(2)35-15-22-50(52-26-27-53-28-30-61(57,58)31-29-53)24-23-47(6)38(41(35)50)11-12-40-46(5)18-16-37(45(3,4)39(46)17-19-48(40,47)7)34-13-20-49(21-14-34,44(55)56)32-60-42-36(43(54)59-8)10-9-25-51-42/h9-10,13,16,25,35,38-41,52H,1,11-12,14-15,17-24,26-32H2,2-8H3,(H,55,56)/t35?,38-,39+,40-,41-,46+,47-,48-,49+,50+/m1/s1.

What are the key properties of (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

(1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 860.21 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(3aS,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]-1-[(3-methoxycarbonyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137451500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).