[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate

C48H70O5 — CID 58261276

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate (PubChem CID 58261276) has the molecular formula C48H70O5 and a molecular weight of 727.08 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate
• PubChem CID: 58261276
• Molecular Formula: C48H70O5
• Molecular Weight: 727.08 g/mol
• Exact Mass: 726.52
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate
• SMILES: CCC1(COCCCCOc2ccc3cc(C(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)ccc3c2)COC1
• InChI: InChI=1S/C48H70O5/c1-7-48(31-51-32-48)30-50-25-8-9-26-52-39-17-15-35-27-37(14-13-36(35)28-39)45(49)53-40-21-23-46(5)38(29-40)16-18-41-43-20-19-42(34(4)12-10-11-33(2)3)47(43,6)24-22-44(41)46/h13-17,27-28,33-34,40-44H,7-12,18-26,29-32H2,1-6H3
• InChIKey: PDTPCIULIJSJBQ-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.08
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate (CID 58261276) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate is CCC1(COCCCCOc2ccc3cc(C(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)ccc3c2)COC1.

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate?

The InChIKey is PDTPCIULIJSJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70O5/c1-7-48(31-51-32-48)30-50-25-8-9-26-52-39-17-15-35-27-37(14-13-36(35)28-39)45(49)53-40-21-23-46(5)38(29-40)16-18-41-43-20-19-42(34(4)12-10-11-33(2)3)47(43,6)24-22-44(41)46/h13-17,27-28,33-34,40-44H,7-12,18-26,29-32H2,1-6H3.

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate has a molecular weight of 727.08 g/mol, XLogP of 12.01, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 58261276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).