N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C41H71NO6S — CID 70584974

About N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 70584974) has the molecular formula C41H71NO6S and a molecular weight of 706.09 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 70584974
• Molecular Formula: C41H71NO6S
• Molecular Weight: 706.09 g/mol
• Exact Mass: 705.50
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCCCCOC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C41H71NO6S/c1-26(2)12-11-13-27(3)32-16-17-33-31-15-14-29-24-30(18-20-40(29,5)34(31)19-21-41(32,33)6)47-22-9-7-8-10-23-49-39-36(42-28(4)44)38(46)37(45)35(25-43)48-39/h14,26-27,30-39,43,45-46H,7-13,15-25H2,1-6H3,(H,42,44)/t27-,30?,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1
• InChIKey: BPFCRZYJPVRARI-NBIXVVJDSA-N
• XLogP: 7.65
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.09
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 70584974) is N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCCCCOC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is BPFCRZYJPVRARI-NBIXVVJDSA-N. The full InChI is InChI=1S/C41H71NO6S/c1-26(2)12-11-13-27(3)32-16-17-33-31-15-14-29-24-30(18-20-40(29,5)34(31)19-21-41(32,33)6)47-22-9-7-8-10-23-49-39-36(42-28(4)44)38(46)37(45)35(25-43)48-39/h14,26-27,30-39,43,45-46H,7-13,15-25H2,1-6H3,(H,42,44)/t27-,30?,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 706.09 g/mol, XLogP of 7.65, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 70584974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).