[(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate

C59H106N2O4 — CID 58391259

About [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate

[(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate (PubChem CID 58391259) has the molecular formula C59H106N2O4 and a molecular weight of 907.51 g/mol. Its IUPAC name is [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate
• PubChem CID: 58391259
• Molecular Formula: C59H106N2O4
• Molecular Weight: 907.51 g/mol
• Exact Mass: 906.82
• IUPAC Name: [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCC(CCC)C1)OCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C59H106N2O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41-63-46-52(45-61-40-36-49(44-61)27-9-2)64-42-26-39-60-57(62)65-51-34-37-58(6)50(43-51)30-31-53-55-33-32-54(48(5)29-25-28-47(3)4)59(55,7)38-35-56(53)58/h16-17,30,47-49,51-56H,8-15,18-29,31-46H2,1-7H3,(H,60,62)/b17-16-/t48-,49?,51+,52?,53?,54-,55?,56?,58+,59-/m1/s1
• InChIKey: AKTDLIHFQGHEJM-PONATXNBSA-N
• XLogP: 16.07
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.51
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	1
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 [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate?

The IUPAC name of [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate (CID 58391259) is [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate?

The canonical SMILES for [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate is CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCC(CCC)C1)OCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate?

The InChIKey is AKTDLIHFQGHEJM-PONATXNBSA-N. The full InChI is InChI=1S/C59H106N2O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41-63-46-52(45-61-40-36-49(44-61)27-9-2)64-42-26-39-60-57(62)65-51-34-37-58(6)50(43-51)30-31-53-55-33-32-54(48(5)29-25-28-47(3)4)59(55,7)38-35-56(53)58/h16-17,30,47-49,51-56H,8-15,18-29,31-46H2,1-7H3,(H,60,62)/b17-16-/t48-,49?,51+,52?,53?,54-,55?,56?,58+,59-/m1/s1.

What are the key properties of [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate?

[(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate has a molecular weight of 907.51 g/mol, XLogP of 16.07, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,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] N-[3-[1-[(Z)-octadec-9-enoxy]-3-(3-propylpyrrolidin-1-yl)propan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 58391259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).