N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide

C36H51NO4S — CID 21121480

IUPACN-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
SMILESCCCCN(C)C(=O)CSCCCCCOc1ccc(C2C[C@]3(C)C(O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1
InChIInChI=1S/C36H51NO4S/c1-4-5-19-37(3)34(40)24-42-21-8-6-7-20-41-28-13-9-25(10-14-28)31-23-36(2)32(17-18-33(36)39)30-15-11-26-22-27(38)12-16-29(26)35(30)31/h9-10,12-14,16,22,30-33,35,38-39H,4-8,11,15,17-21,23-24H2,1-3H3/t30-,31?,32-,33?,35+,36-/m0/s1
InChIKeySMZZRUZIOSLOJZ-IIBZRASFSA-N
MW593.87 g/mol
LogP7.54
Rot. Bonds13

About N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide

N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide (PubChem CID 21121480) has the molecular formula C36H51NO4S and a molecular weight of 593.87 g/mol. Its IUPAC name is N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
PubChem CID21121480
Molecular FormulaC36H51NO4S
Molecular Weight593.87 g/mol
Exact Mass593.35
IUPAC NameN-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
SMILESCCCCN(C)C(=O)CSCCCCCOc1ccc(C2C[C@]3(C)C(O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1
InChIInChI=1S/C36H51NO4S/c1-4-5-19-37(3)34(40)24-42-21-8-6-7-20-41-28-13-9-25(10-14-28)31-23-36(2)32(17-18-33(36)39)30-15-11-26-22-27(38)12-16-29(26)35(30)31/h9-10,12-14,16,22,30-33,35,38-39H,4-8,11,15,17-21,23-24H2,1-3H3/t30-,31?,32-,33?,35+,36-/m0/s1
InChIKeySMZZRUZIOSLOJZ-IIBZRASFSA-N
XLogP7.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.87
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide with MolForge

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Related Compounds

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CID 10792026
1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
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1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
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CID 57406861
(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 20657698
N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142302247
(8S,9R,11S,13S,14S)-11-(butoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11175781
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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CID 23519816
(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 11070823
ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate
CID 142068300
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide (CID 21121480) is N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide is CCCCN(C)C(=O)CSCCCCCOc1ccc(C2C[C@]3(C)C(O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1.
What is the InChIKey of N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide?
The InChIKey is SMZZRUZIOSLOJZ-IIBZRASFSA-N. The full InChI is InChI=1S/C36H51NO4S/c1-4-5-19-37(3)34(40)24-42-21-8-6-7-20-41-28-13-9-25(10-14-28)31-23-36(2)32(17-18-33(36)39)30-15-11-26-22-27(38)12-16-29(26)35(30)31/h9-10,12-14,16,22,30-33,35,38-39H,4-8,11,15,17-21,23-24H2,1-3H3/t30-,31?,32-,33?,35+,36-/m0/s1.
What are the key properties of N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide?
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide has a molecular weight of 593.87 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 21121480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).