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

C28H42NOP — CID 170121894

IUPACN-[[(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
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CNC(=O)c4ccccc4P)CCC[C@@H]32)C1
InChIInChI=1S/C28H42NOP/c1-18-10-12-21-19(16-18)11-13-23-22(21)14-15-28(2)20(6-5-8-25(23)28)17-29-27(30)24-7-3-4-9-26(24)31/h3-4,7,9,18-23,25H,5-6,8,10-17,31H2,1-2H3,(H,29,30)/t18-,19+,20+,21-,22+,23+,25-,28+/m0/s1
InChIKeyZNJZXLBWPFAKQO-XCKMAGRASA-N
MW439.62 g/mol
LogP6.21
Rot. Bonds3

About 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

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 (PubChem CID 170121894) has the molecular formula C28H42NOP and a molecular weight of 439.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID170121894
Molecular FormulaC28H42NOP
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC NameN-[[(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
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CNC(=O)c4ccccc4P)CCC[C@@H]32)C1
InChIInChI=1S/C28H42NOP/c1-18-10-12-21-19(16-18)11-13-23-22(21)14-15-28(2)20(6-5-8-25(23)28)17-29-27(30)24-7-3-4-9-26(24)31/h3-4,7,9,18-23,25H,5-6,8,10-17,31H2,1-2H3,(H,29,30)/t18-,19+,20+,21-,22+,23+,25-,28+/m0/s1
InChIKeyZNJZXLBWPFAKQO-XCKMAGRASA-N
XLogP6.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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
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
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
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-[[(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
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,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
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
(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
2-(3-chloroindazol-1-yl)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CNC(=O)c4ccccc4P)CCC[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is ZNJZXLBWPFAKQO-XCKMAGRASA-N. The full InChI is InChI=1S/C28H42NOP/c1-18-10-12-21-19(16-18)11-13-23-22(21)14-15-28(2)20(6-5-8-25(23)28)17-29-27(30)24-7-3-4-9-26(24)31/h3-4,7,9,18-23,25H,5-6,8,10-17,31H2,1-2H3,(H,29,30)/t18-,19+,20+,21-,22+,23+,25-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.62 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170121894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).