[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C70H126N2O17S — CID 58234253

About [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 58234253) has the molecular formula C70H126N2O17S and a molecular weight of 1299.84 g/mol. Its IUPAC name is [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 58234253
• Molecular Formula: C70H126N2O17S
• Molecular Weight: 1299.84 g/mol
• Exact Mass: 1298.88
• IUPAC Name: [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCC(CCCCNC(=O)CCSCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CCC(C(C)CCCC(C)C)[C@]4(C)CC[C@@H]32)C1)C(=O)CC
• InChI: InChI=1S/C70H126N2O17S/c1-8-13-58(65(73)9-2)16-10-11-27-71-66(74)24-53-90-55-67(75)72-28-30-78-32-34-80-36-38-82-40-42-84-44-46-86-48-50-88-52-51-87-49-47-85-45-43-83-41-39-81-37-35-79-33-31-77-29-23-68(76)89-60-21-25-69(6)59(54-60)17-18-61-63-20-19-62(57(5)15-12-14-56(3)4)70(63,7)26-22-64(61)69/h17,56-58,60-64H,8-16,18-55H2,1-7H3,(H,71,74)(H,72,75)/t57?,58?,60-,61-,62?,63+,64+,69-,70+/m1/s1
• InChIKey: SBQOYNAQBIVMDP-AQGUTQNZSA-N
• XLogP: 10.45
• TPSA: 212.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.84
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 58234253) is [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCC(CCCCNC(=O)CCSCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CCC(C(C)CCCC(C)C)[C@]4(C)CC[C@@H]32)C1)C(=O)CC.

What is the InChIKey of [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is SBQOYNAQBIVMDP-AQGUTQNZSA-N. The full InChI is InChI=1S/C70H126N2O17S/c1-8-13-58(65(73)9-2)16-10-11-27-71-66(74)24-53-90-55-67(75)72-28-30-78-32-34-80-36-38-82-40-42-84-44-46-86-48-50-88-52-51-87-49-47-85-45-43-83-41-39-81-37-35-79-33-31-77-29-23-68(76)89-60-21-25-69(6)59(54-60)17-18-61-63-20-19-62(57(5)15-12-14-56(3)4)70(63,7)26-22-64(61)69/h17,56-58,60-64H,8-16,18-55H2,1-7H3,(H,71,74)(H,72,75)/t57?,58?,60-,61-,62?,63+,64+,69-,70+/m1/s1.

What are the key properties of [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1299.84 g/mol, XLogP of 10.45, 59 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[3-oxo-3-[(6-oxo-5-propyloctyl)amino]propyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 58234253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).