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

C34H50N2O5S — CID 125035773

IUPACN-[(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
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]23C)cc1
InChIInChI=1S/C34H50N2O5S/c1-20-6-9-25(10-7-20)42(38,39)36-35-30-18-27-26(11-8-23-16-24(37)13-14-32(23,27)4)28-17-29-31(33(28,30)5)22(3)34(41-29)15-12-21(2)19-40-34/h6-7,9-10,21-24,26-29,31,36-37H,8,11-19H2,1-5H3/b35-30-/t21-,22+,23+,24+,26+,27-,28+,29+,31+,32+,33-,34-/m1/s1
InChIKeyRKOMQWFKYAVNDX-DRDGRQKZSA-N
MW598.85 g/mol
LogP6.05
Rot. Bonds3

About 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

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 (PubChem CID 125035773) has the molecular formula C34H50N2O5S and a molecular weight of 598.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID125035773
Molecular FormulaC34H50N2O5S
Molecular Weight598.85 g/mol
Exact Mass598.34
IUPAC NameN-[(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
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]23C)cc1
InChIInChI=1S/C34H50N2O5S/c1-20-6-9-25(10-7-20)42(38,39)36-35-30-18-27-26(11-8-23-16-24(37)13-14-32(23,27)4)28-17-29-31(33(28,30)5)22(3)34(41-29)15-12-21(2)19-40-34/h6-7,9-10,21-24,26-29,31,36-37H,8,11-19H2,1-5H3/b35-30-/t21-,22+,23+,24+,26+,27-,28+,29+,31+,32+,33-,34-/m1/s1
InChIKeyRKOMQWFKYAVNDX-DRDGRQKZSA-N
XLogP6.05
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,2R,4R,5'R,6R,7R,8S,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-one
CID 124933297
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
(1S,2R,4R,5'S,6S,7R,8S,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-one
CID 124933295
(5'R,7S,9S,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-one
CID 16728674
[(1R,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
CID 125031700
[(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
CID 125031701
[(6R,7S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
CID 45044124
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
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
CID 22216773
(7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 58361943
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]23C)cc1.
What is the InChIKey of 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?
The InChIKey is RKOMQWFKYAVNDX-DRDGRQKZSA-N. The full InChI is InChI=1S/C34H50N2O5S/c1-20-6-9-25(10-7-20)42(38,39)36-35-30-18-27-26(11-8-23-16-24(37)13-14-32(23,27)4)28-17-29-31(33(28,30)5)22(3)34(41-29)15-12-21(2)19-40-34/h6-7,9-10,21-24,26-29,31,36-37H,8,11-19H2,1-5H3/b35-30-/t21-,22+,23+,24+,26+,27-,28+,29+,31+,32+,33-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.85 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125035773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).