benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

C43H54N2O8 — CID 70627413

About benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol (PubChem CID 70627413) has the molecular formula C43H54N2O8 and a molecular weight of 726.91 g/mol. Its IUPAC name is benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol.

Molecular Properties

• Compound Name: benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
• PubChem CID: 70627413
• Molecular Formula: C43H54N2O8
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.39
• IUPAC Name: benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
• SMILES: C[C@]12CCC3c4ccc(ONNOc5ccc6c(c5)CCC5C6CC[C@@]6(C)C5C[C@@H](O)[C@@H]6O)cc4CCC3C1C[C@@H](O)[C@@H]2O.O=C(O)c1ccccc1
• InChI: InChI=1S/C36H48N2O6.C7H6O2/c1-35-13-11-25-23-9-5-21(15-19(23)3-7-27(25)29(35)17-31(39)33(35)41)43-37-38-44-22-6-10-24-20(16-22)4-8-28-26(24)12-14-36(2)30(28)18-32(40)34(36)42;8-7(9)6-4-2-1-3-5-6/h5-6,9-10,15-16,25-34,37-42H,3-4,7-8,11-14,17-18H2,1-2H3;1-5H,(H,8,9)/t25?,26?,27?,28?,29?,30?,31-,32-,33+,34+,35+,36+;/m1./s1
• InChIKey: RFEPTVCXCHFWBT-MXKDVCPTSA-N
• XLogP: 5.83
• TPSA: 160.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?

The IUPAC name of benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol (CID 70627413) is benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol.

What is the SMILES notation for benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?

The canonical SMILES for benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol is C[C@]12CCC3c4ccc(ONNOc5ccc6c(c5)CCC5C6CC[C@@]6(C)C5C[C@@H](O)[C@@H]6O)cc4CCC3C1C[C@@H](O)[C@@H]2O.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?

The InChIKey is RFEPTVCXCHFWBT-MXKDVCPTSA-N. The full InChI is InChI=1S/C36H48N2O6.C7H6O2/c1-35-13-11-25-23-9-5-21(15-19(23)3-7-27(25)29(35)17-31(39)33(35)41)43-37-38-44-22-6-10-24-20(16-22)4-8-28-26(24)12-14-36(2)30(28)18-32(40)34(36)42;8-7(9)6-4-2-1-3-5-6/h5-6,9-10,15-16,25-34,37-42H,3-4,7-8,11-14,17-18H2,1-2H3;1-5H,(H,8,9)/t25?,26?,27?,28?,29?,30?,31-,32-,33+,34+,35+,36+;/m1./s1.

What are the key properties of benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol?

benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol has a molecular weight of 726.91 g/mol, XLogP of 5.83, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol is sourced from PubChem (CID 70627413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).