4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate

C62H107NO8 — CID 123421223

About 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate

4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate (PubChem CID 123421223) has the molecular formula C62H107NO8 and a molecular weight of 994.54 g/mol. Its IUPAC name is 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate
• PubChem CID: 123421223
• Molecular Formula: C62H107NO8
• Molecular Weight: 994.54 g/mol
• Exact Mass: 993.80
• IUPAC Name: 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate
• SMILES: CCCCCCCCC=CCCCCCCCCOCC(CN1CCC(C(=O)OCC)CC1)OCCOC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C62H107NO8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42-67-47-53(46-63-40-36-50(37-41-63)60(66)68-9-2)69-43-44-70-58(64)32-33-59(65)71-52-34-38-61(6)51(45-52)28-29-54-56-31-30-55(49(5)27-25-26-48(3)4)62(56,7)39-35-57(54)61/h16-17,28,48-50,52-57H,8-15,18-27,29-47H2,1-7H3/t49-,52+,53?,54+,55-,56-,57+,61+,62-/m1/s1
• InChIKey: AHTOJEUVNPBUHZ-KQHIDNLDSA-N
• XLogP: 14.98
• TPSA: 100.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.54
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate?

The IUPAC name of 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate (CID 123421223) is 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate.

What is the SMILES notation for 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate?

The canonical SMILES for 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate is CCCCCCCCC=CCCCCCCCCOCC(CN1CCC(C(=O)OCC)CC1)OCCOC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate?

The InChIKey is AHTOJEUVNPBUHZ-KQHIDNLDSA-N. The full InChI is InChI=1S/C62H107NO8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42-67-47-53(46-63-40-36-50(37-41-63)60(66)68-9-2)69-43-44-70-58(64)32-33-59(65)71-52-34-38-61(6)51(45-52)28-29-54-56-31-30-55(49(5)27-25-26-48(3)4)62(56,7)39-35-57(54)61/h16-17,28,48-50,52-57H,8-15,18-27,29-47H2,1-7H3/t49-,52+,53?,54+,55-,56-,57+,61+,62-/m1/s1.

What are the key properties of 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate?

4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate has a molecular weight of 994.54 g/mol, XLogP of 14.98, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[1-(4-ethoxycarbonylpiperidin-1-yl)-3-octadec-9-enoxypropan-2-yl]oxyethyl] butanedioate is sourced from PubChem (CID 123421223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).