methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate

C53H66O4 — CID 102342477

About methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate

methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate (PubChem CID 102342477) has the molecular formula C53H66O4 and a molecular weight of 767.11 g/mol. Its IUPAC name is methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
• PubChem CID: 102342477
• Molecular Formula: C53H66O4
• Molecular Weight: 767.11 g/mol
• Exact Mass: 766.50
• IUPAC Name: methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
• SMILES: COC(=O)c1cc2ccccc2cc1-c1cc2ccccc2cc1C(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
• InChI: InChI=1S/C53H66O4/c1-33(2)15-14-16-34(3)43-23-27-53(8)45-21-22-46-50(4,5)47(25-26-51(46,6)44(45)24-28-52(43,53)7)57-49(55)42-32-38-20-13-11-18-36(38)30-40(42)39-29-35-17-10-12-19-37(35)31-41(39)48(54)56-9/h10-13,17-20,29-34,43,46-47H,14-16,21-28H2,1-9H3/t34-,43-,46+,47+,51-,52-,53+/m1/s1
• InChIKey: GUFNPYJRTAQCSW-JMFHGCFSSA-N
• XLogP: 14.18
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.11
LogP ≤ 5	14.18
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,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

The IUPAC name of methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate (CID 102342477) is methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate.

What is the SMILES notation for methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

The canonical SMILES for methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1-c1cc2ccccc2cc1C(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3.

What is the InChIKey of methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

The InChIKey is GUFNPYJRTAQCSW-JMFHGCFSSA-N. The full InChI is InChI=1S/C53H66O4/c1-33(2)15-14-16-34(3)43-23-27-53(8)45-21-22-46-50(4,5)47(25-26-51(46,6)44(45)24-28-52(43,53)7)57-49(55)42-32-38-20-13-11-18-36(38)30-40(42)39-29-35-17-10-12-19-37(35)31-41(39)48(54)56-9/h10-13,17-20,29-34,43,46-47H,14-16,21-28H2,1-9H3/t34-,43-,46+,47+,51-,52-,53+/m1/s1.

What are the key properties of methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?

methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate has a molecular weight of 767.11 g/mol, XLogP of 14.18, 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,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 102342477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).