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

C71H135N3O4 — CID 170407703

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

[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate (PubChem CID 170407703) has the molecular formula C71H135N3O4 and a molecular weight of 1094.88 g/mol. Its IUPAC name is [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate.

Molecular Properties

• Compound Name: [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate
• PubChem CID: 170407703
• Molecular Formula: C71H135N3O4
• Molecular Weight: 1094.88 g/mol
• Exact Mass: 1094.05
• IUPAC Name: [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate
• SMILES: CCCCCCCCCCN(CCCCCCCCCC)CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCN(CCCCCCCCCC)CCCCCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C71H135N3O4/c1-8-12-16-20-24-28-32-36-52-73(53-37-33-29-25-21-17-13-9-2)56-40-42-68(77)78-62-47-49-70(6)61(58-62)59-66(75)69-64-45-44-63(71(64,7)50-48-65(69)70)60(5)43-46-67(76)72-51-41-57-74(54-38-34-30-26-22-18-14-10-3)55-39-35-31-27-23-19-15-11-4/h60-66,69,75H,8-59H2,1-7H3,(H,72,76)/t60-,61+,62-,63-,64+,65+,66+,69+,70+,71-/m1/s1
• InChIKey: OCQXTLSAEKIDFT-OIVHHEDVSA-N
• XLogP: 19.40
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.88
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate (CID 170407703) is [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate.

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

The canonical SMILES for [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate is CCCCCCCCCCN(CCCCCCCCCC)CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCN(CCCCCCCCCC)CCCCCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is OCQXTLSAEKIDFT-OIVHHEDVSA-N. The full InChI is InChI=1S/C71H135N3O4/c1-8-12-16-20-24-28-32-36-52-73(53-37-33-29-25-21-17-13-9-2)56-40-42-68(77)78-62-47-49-70(6)61(58-62)59-66(75)69-64-45-44-63(71(64,7)50-48-65(69)70)60(5)43-46-67(76)72-51-41-57-74(54-38-34-30-26-22-18-14-10-3)55-39-35-31-27-23-19-15-11-4/h60-66,69,75H,8-59H2,1-7H3,(H,72,76)/t60-,61+,62-,63-,64+,65+,66+,69+,70+,71-/m1/s1.

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

[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate has a molecular weight of 1094.88 g/mol, XLogP of 19.40, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[3-(didecylamino)propylamino]-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(didecylamino)butanoate is sourced from PubChem (CID 170407703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).