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

C33H63N3O4S — CID 144703020

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

[(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate (PubChem CID 144703020) has the molecular formula C33H63N3O4S and a molecular weight of 597.95 g/mol. Its IUPAC name is [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate
• PubChem CID: 144703020
• Molecular Formula: C33H63N3O4S
• Molecular Weight: 597.95 g/mol
• Exact Mass: 597.45
• IUPAC Name: [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate
• SMILES: CC(C)[C@@H](CCCC1CCC2[C@@H]3CCC4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)O
• InChI: InChI=1S/C33H63N3O4S/c1-24(2)31(40-41(37,38)39)10-7-9-25-12-14-29-28-13-11-26-23-27(36-22-8-21-35-20-6-5-19-34)15-17-33(26,4)30(28)16-18-32(25,29)3/h24-31,35-36H,5-23,34H2,1-4H3,(H,37,38,39)/t25?,26?,27-,28-,29?,30?,31+,32+,33-/m0/s1
• InChIKey: XXKMLOZYNOKZEG-HPZVZWRPSA-N
• XLogP: 6.34
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.95
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate (CID 144703020) is [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate is CC(C)[C@@H](CCCC1CCC2[C@@H]3CCC4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)O.

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

The InChIKey is XXKMLOZYNOKZEG-HPZVZWRPSA-N. The full InChI is InChI=1S/C33H63N3O4S/c1-24(2)31(40-41(37,38)39)10-7-9-25-12-14-29-28-13-11-26-23-27(36-22-8-21-35-20-6-5-19-34)15-17-33(26,4)30(28)16-18-32(25,29)3/h24-31,35-36H,5-23,34H2,1-4H3,(H,37,38,39)/t25?,26?,27-,28-,29?,30?,31+,32+,33-/m0/s1.

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

[(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate has a molecular weight of 597.95 g/mol, XLogP of 6.34, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate is sourced from PubChem (CID 144703020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).