[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate

C46H82N2O8S — CID 155059540

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate (PubChem CID 155059540) has the molecular formula C46H82N2O8S and a molecular weight of 823.23 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate
• PubChem CID: 155059540
• Molecular Formula: C46H82N2O8S
• Molecular Weight: 823.23 g/mol
• Exact Mass: 822.58
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@@H](C)OCCOCCOCCOC)N3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H82N2O8S/c1-32(2)35-13-18-46(47-31-37(48-21-29-57(50,51)30-22-48)33(3)55-28-27-54-26-25-53-24-23-52-10)20-19-44(8)36(41(35)46)11-12-39-43(7)16-15-40(56-34(4)49)42(5,6)38(43)14-17-45(39,44)9/h33,35-41,47,50-51H,1,11-31H2,2-10H3/t33-,35+,36-,37-,38+,39-,40+,41-,43+,44-,45-,46+/m1/s1
• InChIKey: NWICPAJVUXIZBY-WARFIQQSSA-N
• XLogP: 8.44
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.23
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate (CID 155059540) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate is C=C(C)[C@@H]1CC[C@]2(NC[C@H]([C@@H](C)OCCOCCOCCOC)N3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate?

The InChIKey is NWICPAJVUXIZBY-WARFIQQSSA-N. The full InChI is InChI=1S/C46H82N2O8S/c1-32(2)35-13-18-46(47-31-37(48-21-29-57(50,51)30-22-48)33(3)55-28-27-54-26-25-53-24-23-52-10)20-19-44(8)36(41(35)46)11-12-39-43(7)16-15-40(56-34(4)49)42(5,6)38(43)14-17-45(39,44)9/h33,35-41,47,50-51H,1,11-31H2,2-10H3/t33-,35+,36-,37-,38+,39-,40+,41-,43+,44-,45-,46+/m1/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate has a molecular weight of 823.23 g/mol, XLogP of 8.44, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R,3R)-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]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] acetate is sourced from PubChem (CID 155059540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).