4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid

C32H45ClN2O12 — CID 89246546

About 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid

4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid (PubChem CID 89246546) has the molecular formula C32H45ClN2O12 and a molecular weight of 685.17 g/mol. Its IUPAC name is 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid
• PubChem CID: 89246546
• Molecular Formula: C32H45ClN2O12
• Molecular Weight: 685.17 g/mol
• Exact Mass: 684.27
• IUPAC Name: 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid
• SMILES: C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(NC(=O)CCCCCON(O)O)C(=O)O
• InChI: InChI=1S/C32H45ClN2O12/c1-18-13-22-21-9-8-19-14-20(36)10-11-29(19,2)31(21,33)24(37)16-30(22,3)32(18,43)25(38)17-46-27(40)15-23(28(41)42)34-26(39)7-5-4-6-12-47-35(44)45/h10-11,14,18,21-24,37,43-45H,4-9,12-13,15-17H2,1-3H3,(H,34,39)(H,41,42)/t18-,21-,22?,23?,24-,29-,30-,31?,32-/m0/s1
• InChIKey: CTZHRTPFGVPNLF-VBEAYIPVSA-N
• XLogP: 2.25
• TPSA: 220.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.17
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid (CID 89246546) is 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid is C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(NC(=O)CCCCCON(O)O)C(=O)O.

What is the InChIKey of 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid?

The InChIKey is CTZHRTPFGVPNLF-VBEAYIPVSA-N. The full InChI is InChI=1S/C32H45ClN2O12/c1-18-13-22-21-9-8-19-14-20(36)10-11-29(19,2)31(21,33)24(37)16-30(22,3)32(18,43)25(38)17-46-27(40)15-23(28(41)42)34-26(39)7-5-4-6-12-47-35(44)45/h10-11,14,18,21-24,37,43-45H,4-9,12-13,15-17H2,1-3H3,(H,34,39)(H,41,42)/t18-,21-,22?,23?,24-,29-,30-,31?,32-/m0/s1.

What are the key properties of 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid?

4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid has a molecular weight of 685.17 g/mol, XLogP of 2.25, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 89246546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).