(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide

C39H64N8O14 — CID 10941926

IUPAC(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide
SMILESCCC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H]([C@@H](C)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)C[C@H](O)CNC(=O)/C=C/C=C/C[C@H](OC)[C@@H]1C
InChIInChI=1S/C39H64N8O14/c1-8-12-20(4)33-21(5)25(60-7)13-10-9-11-14-26(50)42-16-23(49)15-27(51)44-24(18-48)36(56)43-17-28(52)45-30(22(6)34(40)54)37(57)47-31(32(53)35(41)55)38(58)46-29(19(2)3)39(59)61-33/h9-11,14,19-25,29-33,48-49,53H,8,12-13,15-18H2,1-7H3,(H2,40,54)(H2,41,55)(H,42,50)(H,43,56)(H,44,51)(H,45,52)(H,46,58)(H,47,57)/b10-9+,14-11+/t20-,21-,22+,23-,24-,25-,29-,30-,31-,32+,33+/m0/s1
InChIKeyZXPXLSITCJVAOQ-STNTUUPOSA-N
MW868.98 g/mol
LogP-3.96
Rot. Bonds10

About (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide

(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide (PubChem CID 10941926) has the molecular formula C39H64N8O14 and a molecular weight of 868.98 g/mol. Its IUPAC name is (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide
PubChem CID10941926
Molecular FormulaC39H64N8O14
Molecular Weight868.98 g/mol
Exact Mass868.45
IUPAC Name(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide
SMILESCCC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H]([C@@H](C)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)C[C@H](O)CNC(=O)/C=C/C=C/C[C@H](OC)[C@@H]1C
InChIInChI=1S/C39H64N8O14/c1-8-12-20(4)33-21(5)25(60-7)13-10-9-11-14-26(50)42-16-23(49)15-27(51)44-24(18-48)36(56)43-17-28(52)45-30(22(6)34(40)54)37(57)47-31(32(53)35(41)55)38(58)46-29(19(2)3)39(59)61-33/h9-11,14,19-25,29-33,48-49,53H,8,12-13,15-18H2,1-7H3,(H2,40,54)(H2,41,55)(H,42,50)(H,43,56)(H,44,51)(H,45,52)(H,46,58)(H,47,57)/b10-9+,14-11+/t20-,21-,22+,23-,24-,25-,29-,30-,31-,32+,33+/m0/s1
InChIKeyZXPXLSITCJVAOQ-STNTUUPOSA-N
XLogP-3.96
TPSA357.00 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.98
LogP ≤ 5-3.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide with MolForge

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Related Compounds

[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate
CID 162995001
1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-pentan-2-yl-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl carbamate
CID 74405191
2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
CID 162815504
(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide
CID 162957794
(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide
CID 135029671
(3S,6S,9S,12R,13S)-13-[(2S)-dodecan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 124823253
2-[(3S,6S,9S,15R,18R,21R,25R)-3,15-bis(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide
CID 71460075
[(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-10,12-dimethyl-2,5-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl] acetate
CID 139587180
methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate
CID 127032052
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954
2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-27-(dodecanoylamino)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
CID 155561180
N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide
CID 170128997

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide?
The IUPAC name of (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide (CID 10941926) is (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide.
What is the SMILES notation for (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide?
The canonical SMILES for (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide is CCC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H]([C@@H](C)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)C[C@H](O)CNC(=O)/C=C/C=C/C[C@H](OC)[C@@H]1C.
What is the InChIKey of (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide?
The InChIKey is ZXPXLSITCJVAOQ-STNTUUPOSA-N. The full InChI is InChI=1S/C39H64N8O14/c1-8-12-20(4)33-21(5)25(60-7)13-10-9-11-14-26(50)42-16-23(49)15-27(51)44-24(18-48)36(56)43-17-28(52)45-30(22(6)34(40)54)37(57)47-31(32(53)35(41)55)38(58)46-29(19(2)3)39(59)61-33/h9-11,14,19-25,29-33,48-49,53H,8,12-13,15-18H2,1-7H3,(H2,40,54)(H2,41,55)(H,42,50)(H,43,56)(H,44,51)(H,45,52)(H,46,58)(H,47,57)/b10-9+,14-11+/t20-,21-,22+,23-,24-,25-,29-,30-,31-,32+,33+/m0/s1.
What are the key properties of (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide?
(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide has a molecular weight of 868.98 g/mol, XLogP of -3.96, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide is sourced from PubChem (CID 10941926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).