methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate

C52H62O4 — CID 102342476

About methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate

methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate (PubChem CID 102342476) has the molecular formula C52H62O4 and a molecular weight of 751.06 g/mol. Its IUPAC name is methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
• PubChem CID: 102342476
• Molecular Formula: C52H62O4
• Molecular Weight: 751.06 g/mol
• Exact Mass: 750.46
• IUPAC Name: methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc6ccccc6cc5-c5cc6ccccc6cc5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C52H62O4/c1-8-34(32(2)3)18-17-33(4)46-21-22-47-41-20-19-39-31-40(23-25-51(39,5)48(41)24-26-52(46,47)6)56-50(54)45-30-38-16-12-10-14-36(38)28-43(45)42-27-35-13-9-11-15-37(35)29-44(42)49(53)55-7/h9-19,27-30,32-34,40-41,46-48H,8,20-26,31H2,1-7H3/b18-17+/t33-,34-,40+,41+,46-,47+,48+,51+,52-/m1/s1
• InChIKey: UYXAIIDQBLJDGV-CMVQYKHISA-N
• XLogP: 13.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.06
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

The IUPAC name of methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate (CID 102342476) is methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate.

What is the SMILES notation for methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

The canonical SMILES for methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate is CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc6ccccc6cc5-c5cc6ccccc6cc5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

The InChIKey is UYXAIIDQBLJDGV-CMVQYKHISA-N. The full InChI is InChI=1S/C52H62O4/c1-8-34(32(2)3)18-17-33(4)46-21-22-47-41-20-19-39-31-40(23-25-51(39,5)48(41)24-26-52(46,47)6)56-50(54)45-30-38-16-12-10-14-36(38)28-43(45)42-27-35-13-9-11-15-37(35)29-44(42)49(53)55-7/h9-19,27-30,32-34,40-41,46-48H,8,20-26,31H2,1-7H3/b18-17+/t33-,34-,40+,41+,46-,47+,48+,51+,52-/m1/s1.

What are the key properties of methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate has a molecular weight of 751.06 g/mol, XLogP of 13.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 102342476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).