N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide

C27H39NO — CID 146659799

IUPACN-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
SMILESCC1CCC2C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2CNC(=O)c2ccccc2)C1
InChIInChI=1S/C27H39NO/c1-18-8-11-22-20(16-18)9-12-24-23(22)14-15-27(2)21(10-13-25(24)27)17-28-26(29)19-6-4-3-5-7-19/h3-7,18,20-25H,8-17H2,1-2H3,(H,28,29)/t18?,20?,21-,22?,23?,24?,25?,27-/m1/s1
InChIKeyNCHSLBXJIPUFGJ-WUFUGNMISA-N
MW393.62 g/mol
LogP6.32
Rot. Bonds3

About N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide

N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide (PubChem CID 146659799) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
PubChem CID146659799
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC NameN-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
SMILESCC1CCC2C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2CNC(=O)c2ccccc2)C1
InChIInChI=1S/C27H39NO/c1-18-8-11-22-20(16-18)9-12-24-23(22)14-15-27(2)21(10-13-25(24)27)17-28-26(29)19-6-4-3-5-7-19/h3-7,18,20-25H,8-17H2,1-2H3,(H,28,29)/t18?,20?,21-,22?,23?,24?,25?,27-/m1/s1
InChIKeyNCHSLBXJIPUFGJ-WUFUGNMISA-N
XLogP6.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide with MolForge

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Related Compounds

N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
CID 155752715
N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 174138031
N-[[(1S,4aS,4bR,6aR,8S,10aS,10bR,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-phosphanylbenzamide
CID 170121894
N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 155445577
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647
N,3,13-trimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145442912
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175072
N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
CID 155752683
N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide
CID 170122767
(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-(4-ethylphenyl)methanone
CID 145087720
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
CID 155438551

Frequently Asked Questions

What is the IUPAC name of N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The IUPAC name of N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide (CID 146659799) is N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide.
What is the SMILES notation for N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The canonical SMILES for N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide is CC1CCC2C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2CNC(=O)c2ccccc2)C1.
What is the InChIKey of N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The InChIKey is NCHSLBXJIPUFGJ-WUFUGNMISA-N. The full InChI is InChI=1S/C27H39NO/c1-18-8-11-22-20(16-18)9-12-24-23(22)14-15-27(2)21(10-13-25(24)27)17-28-26(29)19-6-4-3-5-7-19/h3-7,18,20-25H,8-17H2,1-2H3,(H,28,29)/t18?,20?,21-,22?,23?,24?,25?,27-/m1/s1.
What are the key properties of N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide has a molecular weight of 393.62 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide is sourced from PubChem (CID 146659799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).