8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate

C37H52N2O10 — CID 102074351

IUPAC8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate
SMILESC[C@]12CC[C@H](OC(=O)CCCCCCC(=O)OC(=O)[C@@H](N)CCC(N)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
InChIInChI=1S/C37H52N2O10/c1-34-16-13-23(47-31(42)7-5-3-4-6-8-32(43)48-33(44)27(38)10-11-29(39)40)20-36(34,45)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-30(41)46-21-22/h9,12,21,23-28,45H,3-8,10-11,13-20,38H2,1-2H3,(H2,39,40)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1
InChIKeyQZWUDRPCSFRDQI-BHIXHPJESA-N
MW684.83 g/mol
LogP3.93
Rot. Bonds13

About 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate

8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate (PubChem CID 102074351) has the molecular formula C37H52N2O10 and a molecular weight of 684.83 g/mol. Its IUPAC name is 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate.

Molecular Properties

Compound Name8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate
PubChem CID102074351
Molecular FormulaC37H52N2O10
Molecular Weight684.83 g/mol
Exact Mass684.36
IUPAC Name8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate
SMILESC[C@]12CC[C@H](OC(=O)CCCCCCC(=O)OC(=O)[C@@H](N)CCC(N)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
InChIInChI=1S/C37H52N2O10/c1-34-16-13-23(47-31(42)7-5-3-4-6-8-32(43)48-33(44)27(38)10-11-29(39)40)20-36(34,45)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-30(41)46-21-22/h9,12,21,23-28,45H,3-8,10-11,13-20,38H2,1-2H3,(H2,39,40)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1
InChIKeyQZWUDRPCSFRDQI-BHIXHPJESA-N
XLogP3.93
TPSA201.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(1R,2S,4R,6S,7S,10R,11S,14R,16R)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
CID 23451537
[(2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 10203770
5-[(1R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 87401054
4-[[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid
CID 162962368
[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
CID 171119011
2-[[8-[[(4R,5R,6R,7R,10S,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 137324569
[(3S,5S,8R,9S,10R,13R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10182028
(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
CID 163003878
[(1R,2R,4S,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 2-methylprop-2-enoate
CID 99573977
6-[[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 5315527
5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 85122476
[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate
CID 13200452

Frequently Asked Questions

What is the IUPAC name of 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate?
The IUPAC name of 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate (CID 102074351) is 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate.
What is the SMILES notation for 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate?
The canonical SMILES for 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate is C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)OC(=O)[C@@H](N)CCC(N)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132.
What is the InChIKey of 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate?
The InChIKey is QZWUDRPCSFRDQI-BHIXHPJESA-N. The full InChI is InChI=1S/C37H52N2O10/c1-34-16-13-23(47-31(42)7-5-3-4-6-8-32(43)48-33(44)27(38)10-11-29(39)40)20-36(34,45)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-30(41)46-21-22/h9,12,21,23-28,45H,3-8,10-11,13-20,38H2,1-2H3,(H2,39,40)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1.
What are the key properties of 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate?
8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate has a molecular weight of 684.83 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[(2S)-2,5-diamino-5-oxopentanoyl] 1-O-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] octanedioate is sourced from PubChem (CID 102074351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).