[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C42H78N4O4 — CID 10312590

About [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 10312590) has the molecular formula C42H78N4O4 and a molecular weight of 703.11 g/mol. Its IUPAC name is [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 10312590
• Molecular Formula: C42H78N4O4
• Molecular Weight: 703.11 g/mol
• Exact Mass: 702.60
• IUPAC Name: [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCCN(CCCN)CCCN(C)C
• InChI: InChI=1S/C42H78N4O4/c1-29(2)14-10-15-32(39(49)44-23-12-26-46(25-11-22-43)27-13-24-45(8)9)38-34-16-17-37-40(5)20-19-35(48)30(3)33(40)18-21-41(37,6)42(34,7)28-36(38)50-31(4)47/h29-30,32-38,48H,10-28,43H2,1-9H3,(H,44,49)/t30-,32-,33-,34-,35+,36-,37-,38-,40-,41-,42-/m0/s1
• InChIKey: MKAITTXGLHVUOG-LGIYVOPTSA-N
• XLogP: 6.74
• TPSA: 108.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.11
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
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 [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The IUPAC name of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 10312590) is [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

What is the SMILES notation for [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The canonical SMILES for [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCCN(CCCN)CCCN(C)C.

What is the InChIKey of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The InChIKey is MKAITTXGLHVUOG-LGIYVOPTSA-N. The full InChI is InChI=1S/C42H78N4O4/c1-29(2)14-10-15-32(39(49)44-23-12-26-46(25-11-22-43)27-13-24-45(8)9)38-34-16-17-37-40(5)20-19-35(48)30(3)33(40)18-21-41(37,6)42(34,7)28-36(38)50-31(4)47/h29-30,32-38,48H,10-28,43H2,1-9H3,(H,44,49)/t30-,32-,33-,34-,35+,36-,37-,38-,40-,41-,42-/m0/s1.

What are the key properties of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 703.11 g/mol, XLogP of 6.74, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[3-[3-aminopropyl-[3-(dimethylamino)propyl]amino]propylamino]-6-methyl-1-oxoheptan-2-yl]-3-hydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 10312590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).