N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide

C36H57NO3 — CID 42615379

IUPACN-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(C[C@@H](O)C34CC4)C12
InChIInChI=1S/C36H57NO3/c1-4-5-22-37(3)33(40)15-13-11-9-7-6-8-10-12-14-26-23-27-24-28(38)16-17-29(27)30-18-19-35(2)31(34(26)30)25-32(39)36(35)20-21-36/h16-17,24,26,30-32,34,38-39H,4-15,18-23,25H2,1-3H3/t26?,30?,31?,32-,34?,35+/m1/s1
InChIKeyGDULJSPTQZWNMM-CJBOPLJASA-N
MW551.86 g/mol
LogP8.38
Rot. Bonds14

About N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide

N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide (PubChem CID 42615379) has the molecular formula C36H57NO3 and a molecular weight of 551.86 g/mol. Its IUPAC name is N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide.

Molecular Properties

Compound NameN-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
PubChem CID42615379
Molecular FormulaC36H57NO3
Molecular Weight551.86 g/mol
Exact Mass551.43
IUPAC NameN-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(C[C@@H](O)C34CC4)C12
InChIInChI=1S/C36H57NO3/c1-4-5-22-37(3)33(40)15-13-11-9-7-6-8-10-12-14-26-23-27-24-28(38)16-17-29(27)30-18-19-35(2)31(34(26)30)25-32(39)36(35)20-21-36/h16-17,24,26,30-32,34,38-39H,4-15,18-23,25H2,1-3H3/t26?,30?,31?,32-,34?,35+/m1/s1
InChIKeyGDULJSPTQZWNMM-CJBOPLJASA-N
XLogP8.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide?
The IUPAC name of N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide (CID 42615379) is N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide.
What is the SMILES notation for N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide?
The canonical SMILES for N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(C[C@@H](O)C34CC4)C12.
What is the InChIKey of N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide?
The InChIKey is GDULJSPTQZWNMM-CJBOPLJASA-N. The full InChI is InChI=1S/C36H57NO3/c1-4-5-22-37(3)33(40)15-13-11-9-7-6-8-10-12-14-26-23-27-24-28(38)16-17-29(27)30-18-19-35(2)31(34(26)30)25-32(39)36(35)20-21-36/h16-17,24,26,30-32,34,38-39H,4-15,18-23,25H2,1-3H3/t26?,30?,31?,32-,34?,35+/m1/s1.
What are the key properties of N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide?
N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide has a molecular weight of 551.86 g/mol, XLogP of 8.38, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide is sourced from PubChem (CID 42615379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).