(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide

C42H53N3O16Si — CID 23787535

IUPAC(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc43)[C@@H]2C)cc1
InChIInChI=1S/C42H53N3O16Si/c1-19-36(62(3,4)24-12-10-23(58-2)11-13-24)27(15-16-46)61-42(19)25-17-22(44-38(54)35-31(50)29(48)33(52)40(56)60-35)9-14-26(25)45(41(42)57)18-20-5-7-21(8-6-20)43-37(53)34-30(49)28(47)32(51)39(55)59-34/h5-14,17,19,27-36,39-40,46-52,55-56H,15-16,18H2,1-4H3,(H,43,53)(H,44,54)/t19-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,39-,40-,42+/m1/s1
InChIKeyLXUXZOJYAPIMSN-CRGPHIKGSA-N
MW883.98 g/mol
LogP-1.68
Rot. Bonds11

About (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide (PubChem CID 23787535) has the molecular formula C42H53N3O16Si and a molecular weight of 883.98 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
PubChem CID23787535
Molecular FormulaC42H53N3O16Si
Molecular Weight883.98 g/mol
Exact Mass883.32
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc43)[C@@H]2C)cc1
InChIInChI=1S/C42H53N3O16Si/c1-19-36(62(3,4)24-12-10-23(58-2)11-13-24)27(15-16-46)61-42(19)25-17-22(44-38(54)35-31(50)29(48)33(52)40(56)60-35)9-14-26(25)45(41(42)57)18-20-5-7-21(8-6-20)43-37(53)34-30(49)28(47)32(51)39(55)59-34/h5-14,17,19,27-36,39-40,46-52,55-56H,15-16,18H2,1-4H3,(H,43,53)(H,44,54)/t19-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,39-,40-,42+/m1/s1
InChIKeyLXUXZOJYAPIMSN-CRGPHIKGSA-N
XLogP-1.68
TPSA297.50 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.98
LogP ≤ 5-1.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
CID 23845196
(2S,3S,4S,5R,6R)-N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
CID 23901683
N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23816954
N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23900979
(2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
CID 23787872
N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23901707
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
CID 23759179
N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23900981
4-amino-N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23985364
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-iodo-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23815704
(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
CID 23928579
N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23758543

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide (CID 23787535) is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc43)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?
The InChIKey is LXUXZOJYAPIMSN-CRGPHIKGSA-N. The full InChI is InChI=1S/C42H53N3O16Si/c1-19-36(62(3,4)24-12-10-23(58-2)11-13-24)27(15-16-46)61-42(19)25-17-22(44-38(54)35-31(50)29(48)33(52)40(56)60-35)9-14-26(25)45(41(42)57)18-20-5-7-21(8-6-20)43-37(53)34-30(49)28(47)32(51)39(55)59-34/h5-14,17,19,27-36,39-40,46-52,55-56H,15-16,18H2,1-4H3,(H,43,53)(H,44,54)/t19-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,39-,40-,42+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide has a molecular weight of 883.98 g/mol, XLogP of -1.68, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 23787535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).