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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C45H70N6O5S — CID 166697523

About 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166697523) has the molecular formula C45H70N6O5S and a molecular weight of 807.16 g/mol. Its IUPAC name is 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 166697523
• Molecular Formula: C45H70N6O5S
• Molecular Weight: 807.16 g/mol
• Exact Mass: 806.51
• IUPAC Name: 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-[(1-methyltetrazol-5-yl)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=CCC(COc7nnnn7C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H70N6O5S/c1-30(2)32-13-20-45(46-23-24-51-25-27-57(54,55)28-26-51)22-21-42(6)34(37(32)45)9-10-36-41(5)16-14-33(40(3,4)35(41)15-17-43(36,42)7)31-11-18-44(19-12-31,38(52)53)29-56-39-47-48-49-50(39)8/h11,14,32,34-37,46H,1,9-10,12-13,15-29H2,2-8H3,(H,52,53)/t32?,34-,35+,36-,37-,41+,42-,43-,44?,45+/m1/s1
• InChIKey: KZUUQQYHMOTEHT-NMFOAJTOSA-N
• XLogP: 7.04
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.16
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 166697523) is 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 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-[(1-methyltetrazol-5-yl)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=CCC(COc7nnnn7C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is KZUUQQYHMOTEHT-NMFOAJTOSA-N. The full InChI is InChI=1S/C45H70N6O5S/c1-30(2)32-13-20-45(46-23-24-51-25-27-57(54,55)28-26-51)22-21-42(6)34(37(32)45)9-10-36-41(5)16-14-33(40(3,4)35(41)15-17-43(36,42)7)31-11-18-44(19-12-31,38(52)53)29-56-39-47-48-49-50(39)8/h11,14,32,34-37,46H,1,9-10,12-13,15-29H2,2-8H3,(H,52,53)/t32?,34-,35+,36-,37-,41+,42-,43-,44?,45+/m1/s1.

What are the key properties of 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 807.16 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(1-methyltetrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166697523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).