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

C33H52BrNO3 — CID 10579300

IUPAC7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide
SMILESCCCCN(C)C(=O)CCCCCC(CBr)CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C33H52BrNO3/c1-4-5-19-35(3)31(37)10-8-6-7-9-23(22-34)11-12-25-21-30-29-15-13-24-20-26(36)14-16-27(24)28(29)17-18-33(30,2)32(25)38/h14,16,20,23,25,28-30,32,36,38H,4-13,15,17-19,21-22H2,1-3H3/t23?,25-,28-,29-,30+,32+,33+/m1/s1
InChIKeyDFVOUTYRTRKAHP-ACHOKQDOSA-N
MW590.69 g/mol
LogP7.84
Rot. Bonds13

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

7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide (PubChem CID 10579300) has the molecular formula C33H52BrNO3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide.

Molecular Properties

Compound Name7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide
PubChem CID10579300
Molecular FormulaC33H52BrNO3
Molecular Weight590.69 g/mol
Exact Mass589.31
IUPAC Name7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide
SMILESCCCCN(C)C(=O)CCCCCC(CBr)CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C33H52BrNO3/c1-4-5-19-35(3)31(37)10-8-6-7-9-23(22-34)11-12-25-21-30-29-15-13-24-20-26(36)14-16-27(24)28(29)17-18-33(30,2)32(25)38/h14,16,20,23,25,28-30,32,36,38H,4-13,15,17-19,21-22H2,1-3H3/t23?,25-,28-,29-,30+,32+,33+/m1/s1
InChIKeyDFVOUTYRTRKAHP-ACHOKQDOSA-N
XLogP7.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142302247
(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide
CID 10458007
N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
CID 10392116
(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318182
N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 118525844
2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
CID 163694097
N-butyl-11-[(7R,8S,9S,13S,14S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 69477799
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
ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
CID 102298502
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide?
The IUPAC name of 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide (CID 10579300) is 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide.
What is the SMILES notation for 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide?
The canonical SMILES for 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide is CCCCN(C)C(=O)CCCCCC(CBr)CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O.
What is the InChIKey of 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide?
The InChIKey is DFVOUTYRTRKAHP-ACHOKQDOSA-N. The full InChI is InChI=1S/C33H52BrNO3/c1-4-5-19-35(3)31(37)10-8-6-7-9-23(22-34)11-12-25-21-30-29-15-13-24-20-26(36)14-16-27(24)28(29)17-18-33(30,2)32(25)38/h14,16,20,23,25,28-30,32,36,38H,4-13,15,17-19,21-22H2,1-3H3/t23?,25-,28-,29-,30+,32+,33+/m1/s1.
What are the key properties of 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide?
7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide has a molecular weight of 590.69 g/mol, XLogP of 7.84, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-N-butyl-9-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-methylnonanamide is sourced from PubChem (CID 10579300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).