(4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C37H66N3O3PS2 — CID 118346027

About (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 118346027) has the molecular formula C37H66N3O3PS2 and a molecular weight of 696.06 g/mol. Its IUPAC name is (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 118346027
• Molecular Formula: C37H66N3O3PS2
• Molecular Weight: 696.06 g/mol
• Exact Mass: 695.43
• IUPAC Name: (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1CCC2C(CCC3C2CCC2C3CC[C@@H]2[C@H](C)CCC(=O)NCCSSC(C)(C)C)C1
• InChI: InChI=1S/C37H66N3O3PS2/c1-25(2)40(26(3)4)44(42-22-9-20-38)43-29-12-14-31-28(24-29)11-13-34-33(31)18-17-32-30(15-16-35(32)34)27(5)10-19-36(41)39-21-23-45-46-37(6,7)8/h25-35H,9-19,21-24H2,1-8H3,(H,39,41)/t27-,28?,29-,30-,31?,32?,33?,34?,35?,44?/m1/s1
• InChIKey: GNCQUWRDMIWTCR-XXPHFOTMSA-N
• XLogP: 10.24
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.06
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 118346027) is (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1CCC2C(CCC3C2CCC2C3CC[C@@H]2[C@H](C)CCC(=O)NCCSSC(C)(C)C)C1.

What is the InChIKey of (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is GNCQUWRDMIWTCR-XXPHFOTMSA-N. The full InChI is InChI=1S/C37H66N3O3PS2/c1-25(2)40(26(3)4)44(42-22-9-20-38)43-29-12-14-31-28(24-29)11-13-34-33(31)18-17-32-30(15-16-35(32)34)27(5)10-19-36(41)39-21-23-45-46-37(6,7)8/h25-35H,9-19,21-24H2,1-8H3,(H,39,41)/t27-,28?,29-,30-,31?,32?,33?,34?,35?,44?/m1/s1.

What are the key properties of (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 696.06 g/mol, XLogP of 10.24, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[2-(tert-butyldisulfanyl)ethyl]-4-[(3R,17R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 118346027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).