N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide

C34H55NO4S — CID 15543008

IUPACN-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O
InChIInChI=1S/C34H55NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31-33,36-37,39H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,32-,33+,34+/m1/s1
InChIKeyBCOZZDRWMQBVGK-VZQPPDIBSA-N
MW573.88 g/mol
LogP7.58
Rot. Bonds15

About N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide

N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide (PubChem CID 15543008) has the molecular formula C34H55NO4S and a molecular weight of 573.88 g/mol. Its IUPAC name is N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide.

Molecular Properties

Compound NameN-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide
PubChem CID15543008
Molecular FormulaC34H55NO4S
Molecular Weight573.88 g/mol
Exact Mass573.39
IUPAC NameN-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O
InChIInChI=1S/C34H55NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31-33,36-37,39H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,32-,33+,34+/m1/s1
InChIKeyBCOZZDRWMQBVGK-VZQPPDIBSA-N
XLogP7.58
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.88
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide?
The IUPAC name of N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide (CID 15543008) is N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide.
What is the SMILES notation for N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide?
The canonical SMILES for N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide is CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O.
What is the InChIKey of N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide?
The InChIKey is BCOZZDRWMQBVGK-VZQPPDIBSA-N. The full InChI is InChI=1S/C34H55NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31-33,36-37,39H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,32-,33+,34+/m1/s1.
What are the key properties of N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide?
N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide has a molecular weight of 573.88 g/mol, XLogP of 7.58, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide is sourced from PubChem (CID 15543008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).