N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide

C32H50INO3P2 — CID 170121989

IUPACN-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide
SMILESCCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)C([C@H](C)NC(=O)c5ccc(P)cc5P)CCC[C@@]4(C)[C@@H]3CC[C@]2(I)C1
InChIInChI=1S/C32H50INO3P2/c1-5-37-19-31(36)15-11-26-22-10-14-30(4)24(20(2)34-28(35)23-9-8-21(38)17-27(23)39)7-6-13-29(30,3)25(22)12-16-32(26,33)18-31/h8-9,17,20,22,24-26,36H,5-7,10-16,18-19,38-39H2,1-4H3,(H,34,35)/t20-,22?,24?,25+,26+,29-,30+,31+,32-/m0/s1
InChIKeyTYVBYFCNLKAOMS-GCMFCDBZSA-N
MW685.61 g/mol
LogP6.18
Rot. Bonds6

About N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide

N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide (PubChem CID 170121989) has the molecular formula C32H50INO3P2 and a molecular weight of 685.61 g/mol. Its IUPAC name is N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide
PubChem CID170121989
Molecular FormulaC32H50INO3P2
Molecular Weight685.61 g/mol
Exact Mass685.23
IUPAC NameN-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide
SMILESCCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)C([C@H](C)NC(=O)c5ccc(P)cc5P)CCC[C@@]4(C)[C@@H]3CC[C@]2(I)C1
InChIInChI=1S/C32H50INO3P2/c1-5-37-19-31(36)15-11-26-22-10-14-30(4)24(20(2)34-28(35)23-9-8-21(38)17-27(23)39)7-6-13-29(30,3)25(22)12-16-32(26,33)18-31/h8-9,17,20,22,24-26,36H,5-7,10-16,18-19,38-39H2,1-4H3,(H,34,35)/t20-,22?,24?,25+,26+,29-,30+,31+,32-/m0/s1
InChIKeyTYVBYFCNLKAOMS-GCMFCDBZSA-N
XLogP6.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide with MolForge

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Related Compounds

N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide
CID 155438217
N-[(1R)-1-[(1S,4bR,6aR,8S,10aS,12aS)-8-(ethoxymethyl)-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethyl]-2,4-difluorobenzamide
CID 163910761
N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-4-fluorobenzamide
CID 165175207
(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146659397
1-(ethoxymethyl)-3-propan-2-ylcyclohexan-1-ol
CID 107449768
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol
CID 163850152
[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate
CID 68718098
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 158801033
(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 154949522
(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 151127788

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide?
The IUPAC name of N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide (CID 170121989) is N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide?
The canonical SMILES for N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide is CCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)C([C@H](C)NC(=O)c5ccc(P)cc5P)CCC[C@@]4(C)[C@@H]3CC[C@]2(I)C1.
What is the InChIKey of N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide?
The InChIKey is TYVBYFCNLKAOMS-GCMFCDBZSA-N. The full InChI is InChI=1S/C32H50INO3P2/c1-5-37-19-31(36)15-11-26-22-10-14-30(4)24(20(2)34-28(35)23-9-8-21(38)17-27(23)39)7-6-13-29(30,3)25(22)12-16-32(26,33)18-31/h8-9,17,20,22,24-26,36H,5-7,10-16,18-19,38-39H2,1-4H3,(H,34,35)/t20-,22?,24?,25+,26+,29-,30+,31+,32-/m0/s1.
What are the key properties of N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide?
N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide has a molecular weight of 685.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide is sourced from PubChem (CID 170121989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).