[(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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

C38H69N3O5 — CID 59065998

About [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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

[(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 59065998) has the molecular formula C38H69N3O5 and a molecular weight of 647.99 g/mol. Its IUPAC name is [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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: [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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: 59065998
• Molecular Formula: C38H69N3O5
• Molecular Weight: 647.99 g/mol
• Exact Mass: 647.52
• IUPAC Name: [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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(CC(O)C3[C@@]4(C)CC[C@H](O)[C@@H](C)C4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCCNCCCCN
• InChI: InChI=1S/C38H69N3O5/c1-24(2)12-10-13-27(35(45)41-21-11-20-40-19-9-8-18-39)33-29-22-31(44)34-36(5)16-15-30(43)25(3)28(36)14-17-37(34,6)38(29,7)23-32(33)46-26(4)42/h24-25,27-34,40,43-44H,8-23,39H2,1-7H3,(H,41,45)/t25-,27-,28?,29?,30-,31?,32-,33-,34?,36-,37-,38-/m0/s1
• InChIKey: HAVKELNRPDVSEJ-FIMMJMMBSA-N
• XLogP: 5.43
• TPSA: 133.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.99
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
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 [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 59065998) is [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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(CC(O)C3[C@@]4(C)CC[C@H](O)[C@@H](C)C4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCCNCCCCN.

What is the InChIKey of [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 HAVKELNRPDVSEJ-FIMMJMMBSA-N. The full InChI is InChI=1S/C38H69N3O5/c1-24(2)12-10-13-27(35(45)41-21-11-20-40-19-9-8-18-39)33-29-22-31(44)34-36(5)16-15-30(43)25(3)28(36)14-17-37(34,6)38(29,7)23-32(33)46-26(4)42/h24-25,27-34,40,43-44H,8-23,39H2,1-7H3,(H,41,45)/t25-,27-,28?,29?,30-,31?,32-,33-,34?,36-,37-,38-/m0/s1.

What are the key properties of [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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?

[(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 647.99 g/mol, XLogP of 5.43, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,8S,10S,11R,14S,16S,17R)-17-[(2S)-1-[3-(4-aminobutylamino)propylamino]-6-methyl-1-oxoheptan-2-yl]-3,11-dihydroxy-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 59065998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).