[2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate

C66H111NO10 — CID 167213930

About [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate

[2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate (PubChem CID 167213930) has the molecular formula C66H111NO10 and a molecular weight of 1078.61 g/mol. Its IUPAC name is [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate.

Molecular Properties

• Compound Name: [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
• PubChem CID: 167213930
• Molecular Formula: C66H111NO10
• Molecular Weight: 1078.61 g/mol
• Exact Mass: 1077.82
• IUPAC Name: [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
• SMILES: CC/C=C\CC1C(CC(=O)OCC(OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)C2CC[C@@]3(C)C(=CC[C@H]4C5CCC(CCCCC(C)C)[C@@]5(C)CCC43)C2)CCC1OC(=O)CCCN(C)C
• InChI: InChI=1S/C66H111NO10/c1-10-13-16-27-54-50(32-37-58(54)76-63(71)31-23-42-67(8)9)44-64(72)75-47-59(77-62(70)30-22-20-25-49(45-73-60(68)28-17-14-11-2)46-74-61(69)29-18-15-12-3)51-38-40-66(7)53(43-51)33-35-55-56-36-34-52(26-21-19-24-48(4)5)65(56,6)41-39-57(55)66/h13,16,33,48-52,54-59H,10-12,14-15,17-32,34-47H2,1-9H3/b16-13-/t50?,51?,52?,54?,55-,56?,57?,58?,59?,65+,66-/m0/s1
• InChIKey: QMFYCOUDAIDECJ-QXHGNEMLSA-N
• XLogP: 15.30
• TPSA: 134.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.61
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?

The IUPAC name of [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate (CID 167213930) is [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate.

What is the SMILES notation for [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?

The canonical SMILES for [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate is CC/C=C\CC1C(CC(=O)OCC(OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)C2CC[C@@]3(C)C(=CC[C@H]4C5CCC(CCCCC(C)C)[C@@]5(C)CCC43)C2)CCC1OC(=O)CCCN(C)C.

What is the InChIKey of [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?

The InChIKey is QMFYCOUDAIDECJ-QXHGNEMLSA-N. The full InChI is InChI=1S/C66H111NO10/c1-10-13-16-27-54-50(32-37-58(54)76-63(71)31-23-42-67(8)9)44-64(72)75-47-59(77-62(70)30-22-20-25-49(45-73-60(68)28-17-14-11-2)46-74-61(69)29-18-15-12-3)51-38-40-66(7)53(43-51)33-35-55-56-36-34-52(26-21-19-24-48(4)5)65(56,6)41-39-57(55)66/h13,16,33,48-52,54-59H,10-12,14-15,17-32,34-47H2,1-9H3/b16-13-/t50?,51?,52?,54?,55-,56?,57?,58?,59?,65+,66-/m0/s1.

What are the key properties of [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?

[2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate has a molecular weight of 1078.61 g/mol, XLogP of 15.30, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate is sourced from PubChem (CID 167213930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).