2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate

C56H99NO6 — CID 58391437

About 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate

2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate (PubChem CID 58391437) has the molecular formula C56H99NO6 and a molecular weight of 882.41 g/mol. Its IUPAC name is 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate.

Molecular Properties

• Compound Name: 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate
• PubChem CID: 58391437
• Molecular Formula: C56H99NO6
• Molecular Weight: 882.41 g/mol
• Exact Mass: 881.75
• IUPAC Name: 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCOCC1)OCCOC(=O)CO[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C56H99NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36-60-43-49(42-57-34-37-59-38-35-57)61-39-40-62-54(58)44-63-48-30-32-55(5)47(41-48)26-27-50-52-29-28-51(46(4)25-23-24-45(2)3)56(52,6)33-31-53(50)55/h14-15,26,45-46,48-53H,7-13,16-25,27-44H2,1-6H3/b15-14-/t46-,48+,49?,50?,51?,52+,53+,55+,56-/m1/s1
• InChIKey: ORUCSCSVFOKBET-YURGNVEUSA-N
• XLogP: 13.73
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.41
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate?

The IUPAC name of 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate (CID 58391437) is 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate.

What is the SMILES notation for 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate?

The canonical SMILES for 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate is CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCOCC1)OCCOC(=O)CO[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1.

What is the InChIKey of 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate?

The InChIKey is ORUCSCSVFOKBET-YURGNVEUSA-N. The full InChI is InChI=1S/C56H99NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36-60-43-49(42-57-34-37-59-38-35-57)61-39-40-62-54(58)44-63-48-30-32-55(5)47(41-48)26-27-50-52-29-28-51(46(4)25-23-24-45(2)3)56(52,6)33-31-53(50)55/h14-15,26,45-46,48-53H,7-13,16-25,27-44H2,1-6H3/b15-14-/t46-,48+,49?,50?,51?,52+,53+,55+,56-/m1/s1.

What are the key properties of 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate?

2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate has a molecular weight of 882.41 g/mol, XLogP of 13.73, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-morpholin-4-yl-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxyethyl 2-[[(3S,9S,10R,13R,14S)-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]oxy]acetate is sourced from PubChem (CID 58391437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).