(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C65H116N2O6 — CID 90744467

About (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 90744467) has the molecular formula C65H116N2O6 and a molecular weight of 1021.65 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• PubChem CID: 90744467
• Molecular Formula: C65H116N2O6
• Molecular Weight: 1021.65 g/mol
• Exact Mass: 1020.88
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C65H116N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-50-66(51-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)60(68)43-38-53(3)57-41-42-58-56-40-39-54-52-55(72-63(71)73-67-61(69)44-45-62(67)70)46-48-64(54,4)59(56)47-49-65(57,58)5/h44-45,53-59,69-70H,6-43,46-52H2,1-5H3/t53-,54-,55-,56?,57-,58?,59?,64+,65-/m1/s1
• InChIKey: ZTDMANAIGAGNJS-LFFBSTLTSA-N
• XLogP: 19.26
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.65
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 90744467) is (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The InChIKey is ZTDMANAIGAGNJS-LFFBSTLTSA-N. The full InChI is InChI=1S/C65H116N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-50-66(51-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)60(68)43-38-53(3)57-41-42-58-56-40-39-54-52-55(72-63(71)73-67-61(69)44-45-62(67)70)46-48-64(54,4)59(56)47-49-65(57,58)5/h44-45,53-59,69-70H,6-43,46-52H2,1-5H3/t53-,54-,55-,56?,57-,58?,59?,64+,65-/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 1021.65 g/mol, XLogP of 19.26, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 90744467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).