methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C38H52NO5- — CID 163140835

About methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 163140835) has the molecular formula C38H52NO5- and a molecular weight of 602.84 g/mol. Its IUPAC name is methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 163140835
• Molecular Formula: C38H52NO5-
• Molecular Weight: 602.84 g/mol
• Exact Mass: 602.39
• IUPAC Name: methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6cccc(N([O-])O)c6)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C38H52NO5/c1-23(2)27-14-17-38(33(41)44-8)19-18-36(6)28(31(27)38)12-13-30-35(5)22-25(20-24-10-9-11-26(21-24)39(42)43)32(40)34(3,4)29(35)15-16-37(30,36)7/h9-11,20-21,27-31,42H,1,12-19,22H2,2-8H3/q-1/b25-20-/t27?,28-,29?,30-,31?,35+,36-,37-,38+/m1/s1
• InChIKey: OQZYUDRPGJAACJ-DCEBXUGCSA-N
• XLogP: 8.77
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.84
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 163140835) is methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)C1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6cccc(N([O-])O)c6)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is OQZYUDRPGJAACJ-DCEBXUGCSA-N. The full InChI is InChI=1S/C38H52NO5/c1-23(2)27-14-17-38(33(41)44-8)19-18-36(6)28(31(27)38)12-13-30-35(5)22-25(20-24-10-9-11-26(21-24)39(42)43)32(40)34(3,4)29(35)15-16-37(30,36)7/h9-11,20-21,27-31,42H,1,12-19,22H2,2-8H3/q-1/b25-20-/t27?,28-,29?,30-,31?,35+,36-,37-,38+/m1/s1.

What are the key properties of methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 602.84 g/mol, XLogP of 8.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,5aR,5bR,10Z,11aR,11bR,13aR)-10-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 163140835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).