[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate

C40H66N2O12S — CID 89146376

About [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate

[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate (PubChem CID 89146376) has the molecular formula C40H66N2O12S and a molecular weight of 799.04 g/mol. Its IUPAC name is [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate
• PubChem CID: 89146376
• Molecular Formula: C40H66N2O12S
• Molecular Weight: 799.04 g/mol
• Exact Mass: 798.43
• IUPAC Name: [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate
• SMILES: CC(C)(C)OC(=O)NCCCOCCOCCOCCCNOC(=O)CCSC1=C2CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CCO)C2(C)CCC1=O
• InChI: InChI=1S/C40H66N2O12S/c1-37(2,3)53-36(48)41-16-6-19-50-21-23-52-24-22-51-20-7-17-42-54-33(47)13-25-55-35-29-9-8-27-28-10-15-40(49,32(46)12-18-43)39(28,5)26-31(45)34(27)38(29,4)14-11-30(35)44/h27-28,31,34,42-43,45,49H,6-26H2,1-5H3,(H,41,48)/t27?,28?,31?,34?,38?,39?,40-/m0/s1
• InChIKey: PKZWBCGXZWNUJI-CYHPPCTOSA-N
• XLogP: 4.03
• TPSA: 199.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.04
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate?

The IUPAC name of [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate (CID 89146376) is [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate.

What is the SMILES notation for [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate?

The canonical SMILES for [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate is CC(C)(C)OC(=O)NCCCOCCOCCOCCCNOC(=O)CCSC1=C2CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CCO)C2(C)CCC1=O.

What is the InChIKey of [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate?

The InChIKey is PKZWBCGXZWNUJI-CYHPPCTOSA-N. The full InChI is InChI=1S/C40H66N2O12S/c1-37(2,3)53-36(48)41-16-6-19-50-21-23-52-24-22-51-20-7-17-42-54-33(47)13-25-55-35-29-9-8-27-28-10-15-40(49,32(46)12-18-43)39(28,5)26-31(45)34(27)38(29,4)14-11-30(35)44/h27-28,31,34,42-43,45,49H,6-26H2,1-5H3,(H,41,48)/t27?,28?,31?,34?,38?,39?,40-/m0/s1.

What are the key properties of [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate?

[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate has a molecular weight of 799.04 g/mol, XLogP of 4.03, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino] 3-[[(17R)-11,17-dihydroxy-17-(3-hydroxypropanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]sulfanyl]propanoate is sourced from PubChem (CID 89146376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).