1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate

C46H78N2O7S — CID 159344986

About 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate (PubChem CID 159344986) has the molecular formula C46H78N2O7S and a molecular weight of 803.20 g/mol. Its IUPAC name is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate
• PubChem CID: 159344986
• Molecular Formula: C46H78N2O7S
• Molecular Weight: 803.20 g/mol
• Exact Mass: 802.55
• IUPAC Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[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)CC(C)(C)CC(=O)OCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H78N2O7S/c1-12-54-38(50)27-41(5,6)28-39(51)55-37-17-18-43(9)35(42(37,7)8)16-19-45(11)36(43)14-13-33-40-32(30(2)3)15-20-46(40,22-21-44(33,45)10)47-29-34(31(4)49)48-23-25-56(52,53)26-24-48/h31-37,40,47,49H,2,12-29H2,1,3-11H3/t31-,32+,33-,34-,35+,36-,37+,40-,43+,44-,45-,46+/m1/s1
• InChIKey: LGPLPYABZXQTGG-KIGAKZGHSA-N
• XLogP: 7.75
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.20
LogP ≤ 5	7.75
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 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate?

The IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate (CID 159344986) is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate.

What is the SMILES notation for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate?

The canonical SMILES for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate is C=C(C)[C@@H]1CC[C@]2(NC[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)CC(C)(C)CC(=O)OCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate?

The InChIKey is LGPLPYABZXQTGG-KIGAKZGHSA-N. The full InChI is InChI=1S/C46H78N2O7S/c1-12-54-38(50)27-41(5,6)28-39(51)55-37-17-18-43(9)35(42(37,7)8)16-19-45(11)36(43)14-13-33-40-32(30(2)3)15-20-46(40,22-21-44(33,45)10)47-29-34(31(4)49)48-23-25-56(52,53)26-24-48/h31-37,40,47,49H,2,12-29H2,1,3-11H3/t31-,32+,33-,34-,35+,36-,37+,40-,43+,44-,45-,46+/m1/s1.

What are the key properties of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate?

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate has a molecular weight of 803.20 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]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] 5-O-ethyl 3,3-dimethylpentanedioate is sourced from PubChem (CID 159344986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).