(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone

C39H61N5O10 — CID 11158519

IUPAC(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](N)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
InChIInChI=1S/C39H61N5O10/c1-10-23(6)33-30(45)20-31(46)54-34(22(4)5)36(48)41-27(18-21(2)3)37(49)44-17-11-12-28(44)38(50)43(8)29(19-25-13-15-26(52-9)16-14-25)39(51)53-24(7)32(40)35(47)42-33/h13-16,21-24,27-30,32-34,45H,10-12,17-20,40H2,1-9H3,(H,41,48)(H,42,47)/t23-,24+,27-,28?,29-,30-,32-,33-,34-/m0/s1
InChIKeyCYYYFEWVAVHYLR-HUCNMDGOSA-N
MW759.94 g/mol
LogP1.71
Rot. Bonds8

About (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone

(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone (PubChem CID 11158519) has the molecular formula C39H61N5O10 and a molecular weight of 759.94 g/mol. Its IUPAC name is (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone.

Molecular Properties

Compound Name(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
PubChem CID11158519
Molecular FormulaC39H61N5O10
Molecular Weight759.94 g/mol
Exact Mass759.44
IUPAC Name(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](N)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
InChIInChI=1S/C39H61N5O10/c1-10-23(6)33-30(45)20-31(46)54-34(22(4)5)36(48)41-27(18-21(2)3)37(49)44-17-11-12-28(44)38(50)43(8)29(19-25-13-15-26(52-9)16-14-25)39(51)53-24(7)32(40)35(47)42-33/h13-16,21-24,27-30,32-34,45H,10-12,17-20,40H2,1-9H3,(H,41,48)(H,42,47)/t23-,24+,27-,28?,29-,30-,32-,33-,34-/m0/s1
InChIKeyCYYYFEWVAVHYLR-HUCNMDGOSA-N
XLogP1.71
TPSA206.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.94
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone with MolForge

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Related Compounds

N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]acetamide
CID 10795679
N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-3-oxobutanamide
CID 15969210
(8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone
CID 163849027
tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate
CID 177458829
(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
CID 162987053
1,1,1,3,3,3-hexafluoropropan-2-yl N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate
CID 15970390
(2S)-N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
CID 10235226
N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 59211783
propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 135746438
(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
CID 59649259
(2R)-N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,19,22-hexaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
CID 59680871
1,1,1,3,3,3-hexafluoropropan-2-yl N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 10630063

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?
The IUPAC name of (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone (CID 11158519) is (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone.
What is the SMILES notation for (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?
The canonical SMILES for (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](N)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.
What is the InChIKey of (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?
The InChIKey is CYYYFEWVAVHYLR-HUCNMDGOSA-N. The full InChI is InChI=1S/C39H61N5O10/c1-10-23(6)33-30(45)20-31(46)54-34(22(4)5)36(48)41-27(18-21(2)3)37(49)44-17-11-12-28(44)38(50)43(8)29(19-25-13-15-26(52-9)16-14-25)39(51)53-24(7)32(40)35(47)42-33/h13-16,21-24,27-30,32-34,45H,10-12,17-20,40H2,1-9H3,(H,41,48)(H,42,47)/t23-,24+,27-,28?,29-,30-,32-,33-,34-/m0/s1.
What are the key properties of (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?
(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone has a molecular weight of 759.94 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone is sourced from PubChem (CID 11158519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).