N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide

C29H42N2O3S — CID 23232654

IUPACN-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCC34CC[C@H]5[C@@H](CC[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]3CC[C@H]24)cc1
InChIInChI=1S/C29H42N2O3S/c1-19-5-8-22(9-6-19)35(33,34)31-30-27-4-3-15-29-17-14-24-23(25(29)11-12-26(27)29)10-7-20-18-21(32)13-16-28(20,24)2/h5-6,8-9,20-21,23-26,31-32H,3-4,7,10-18H2,1-2H3/b30-27+/t20-,21-,23-,24+,25+,26-,28+,29?/m1/s1
InChIKeyBMUXEWFSXXVCFY-BOEWUFSJSA-N
MW498.73 g/mol
LogP5.81
Rot. Bonds3

About N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 23232654) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
PubChem CID23232654
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC NameN-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCC34CC[C@H]5[C@@H](CC[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]3CC[C@H]24)cc1
InChIInChI=1S/C29H42N2O3S/c1-19-5-8-22(9-6-19)35(33,34)31-30-27-4-3-15-29-17-14-24-23(25(29)11-12-26(27)29)10-7-20-18-21(32)13-16-28(20,24)2/h5-6,8-9,20-21,23-26,31-32H,3-4,7,10-18H2,1-2H3/b30-27+/t20-,21-,23-,24+,25+,26-,28+,29?/m1/s1
InChIKeyBMUXEWFSXXVCFY-BOEWUFSJSA-N
XLogP5.81
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 99565584
N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 140980277
N-[(Z)-[(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ylidene]amino]-4-methylbenzenesulfonamide
CID 125035773
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
(5R,6R,10R,14S,17R,19S)-6,14-dimethylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-17-ol
CID 90242976
(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one
CID 11484329
(1R,2S,5S,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicos-7-en-6-one
CID 68779143
N-[(Z)-[(3S,5S,8S,9S,10S,13R,14R)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 11886977
N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 11013551
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide (CID 23232654) is N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCC34CC[C@H]5[C@@H](CC[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]3CC[C@H]24)cc1.
What is the InChIKey of N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is BMUXEWFSXXVCFY-BOEWUFSJSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-19-5-8-22(9-6-19)35(33,34)31-30-27-4-3-15-29-17-14-24-23(25(29)11-12-26(27)29)10-7-20-18-21(32)13-16-28(20,24)2/h5-6,8-9,20-21,23-26,31-32H,3-4,7,10-18H2,1-2H3/b30-27+/t20-,21-,23-,24+,25+,26-,28+,29?/m1/s1.
What are the key properties of N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 498.73 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23232654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).