4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H63NO6S — CID 59492460

About 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 59492460) has the molecular formula C43H63NO6S and a molecular weight of 722.05 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 59492460
• Molecular Formula: C43H63NO6S
• Molecular Weight: 722.05 g/mol
• Exact Mass: 721.44
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)C1CC[C@]2(C#Cc3ccccc3S(N)(O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C43H63NO6S/c1-27(2)29-17-23-43(22-16-28-12-10-11-13-31(28)51(44,48)49)25-24-41(8)30(36(29)43)14-15-33-40(7)20-19-34(50-35(45)26-38(3,4)37(46)47)39(5,6)32(40)18-21-42(33,41)9/h10-13,29-30,32-34,36,48-49H,1,14-15,17-21,23-26,44H2,2-9H3,(H,46,47)/t29?,30?,32?,33?,34-,36?,40-,41+,42+,43+/m0/s1
• InChIKey: NBMSXVLNAWTLSD-NHNOTWENSA-N
• XLogP: 10.09
• TPSA: 130.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.05
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 59492460) is 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)C1CC[C@]2(C#Cc3ccccc3S(N)(O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is NBMSXVLNAWTLSD-NHNOTWENSA-N. The full InChI is InChI=1S/C43H63NO6S/c1-27(2)29-17-23-43(22-16-28-12-10-11-13-31(28)51(44,48)49)25-24-41(8)30(36(29)43)14-15-33-40(7)20-19-34(50-35(45)26-38(3,4)37(46)47)39(5,6)32(40)18-21-42(33,41)9/h10-13,29-30,32-34,36,48-49H,1,14-15,17-21,23-26,44H2,2-9H3,(H,46,47)/t29?,30?,32?,33?,34-,36?,40-,41+,42+,43+/m0/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 722.05 g/mol, XLogP of 10.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[2-[2-[amino(dihydroxy)-λ4-sulfanyl]phenyl]ethynyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 59492460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).