[(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate

C35H51F6NO5S2 — CID 126541833

About [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate

[(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate (PubChem CID 126541833) has the molecular formula C35H51F6NO5S2 and a molecular weight of 743.92 g/mol. Its IUPAC name is [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate.

Molecular Properties

• Compound Name: [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate
• PubChem CID: 126541833
• Molecular Formula: C35H51F6NO5S2
• Molecular Weight: 743.92 g/mol
• Exact Mass: 743.31
• IUPAC Name: [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate
• SMILES: CC12CCC3c4ccc(OC(=O)N(CCCCCCO)C(CS)CCS)cc4CC[C@H]3C1CCC2OCCCOC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C35H51F6NO5S2/c1-33-15-13-27-26-10-8-25(47-32(44)42(24(22-49)14-20-48)16-4-2-3-5-17-43)21-23(26)7-9-28(27)29(33)11-12-30(33)45-18-6-19-46-31(34(36,37)38)35(39,40)41/h8,10,21,24,27-31,43,48-49H,2-7,9,11-20,22H2,1H3/t24?,27?,28-,29?,30?,33?/m1/s1
• InChIKey: KQZXXTBANLJWCB-AODMNICSSA-N
• XLogP: 8.80
• TPSA: 68.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.92
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate?

The IUPAC name of [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate (CID 126541833) is [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate.

What is the SMILES notation for [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate?

The canonical SMILES for [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate is CC12CCC3c4ccc(OC(=O)N(CCCCCCO)C(CS)CCS)cc4CC[C@H]3C1CCC2OCCCOC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate?

The InChIKey is KQZXXTBANLJWCB-AODMNICSSA-N. The full InChI is InChI=1S/C35H51F6NO5S2/c1-33-15-13-27-26-10-8-25(47-32(44)42(24(22-49)14-20-48)16-4-2-3-5-17-43)21-23(26)7-9-28(27)29(33)11-12-30(33)45-18-6-19-46-31(34(36,37)38)35(39,40)41/h8,10,21,24,27-31,43,48-49H,2-7,9,11-20,22H2,1H3/t24?,27?,28-,29?,30?,33?/m1/s1.

What are the key properties of [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate?

[(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate has a molecular weight of 743.92 g/mol, XLogP of 8.80, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[1,4-bis(sulfanyl)butan-2-yl]-N-(6-hydroxyhexyl)carbamate is sourced from PubChem (CID 126541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).