[(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate

C33H61N5O5S — CID 168753598

About [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate

[(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate (PubChem CID 168753598) has the molecular formula C33H61N5O5S and a molecular weight of 639.95 g/mol. Its IUPAC name is [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
• PubChem CID: 168753598
• Molecular Formula: C33H61N5O5S
• Molecular Weight: 639.95 g/mol
• Exact Mass: 639.44
• IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
• SMILES: CC(C)[C@@H](CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CCC21)OS(=O)(=O)O
• InChI: InChI=1S/C33H61N5O5S/c1-22(2)31(43-44(40,41)42)13-8-23(3)26-9-10-28-27(26)11-12-29-32(28)30(39)21-24-20-25(14-15-33(24,29)4)36-18-7-17-35-16-5-6-19-37-38-34/h22-32,35-36,39H,5-21H2,1-4H3,(H,40,41,42)/t23-,24-,25+,26-,27?,28?,29?,30?,31-,32?,33+/m1/s1
• InChIKey: KFYDJHJUWYZRQG-GWCYODNWSA-N
• XLogP: 6.51
• TPSA: 156.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.95
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate (CID 168753598) is [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate is CC(C)[C@@H](CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CCC21)OS(=O)(=O)O.

What is the InChIKey of [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

The InChIKey is KFYDJHJUWYZRQG-GWCYODNWSA-N. The full InChI is InChI=1S/C33H61N5O5S/c1-22(2)31(43-44(40,41)42)13-8-23(3)26-9-10-28-27(26)11-12-29-32(28)30(39)21-24-20-25(14-15-33(24,29)4)36-18-7-17-35-16-5-6-19-37-38-34/h22-32,35-36,39H,5-21H2,1-4H3,(H,40,41,42)/t23-,24-,25+,26-,27?,28?,29?,30?,31-,32?,33+/m1/s1.

What are the key properties of [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

[(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate has a molecular weight of 639.95 g/mol, XLogP of 6.51, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-6-[(3S,5R,7R,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 168753598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).