(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

C38H56N4O9 — CID 23451537

IUPAC(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
SMILESC[C@@]12CC[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)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/C38H56N4O9/c1-35-16-13-24(50-32(45)10-6-4-3-5-9-30(43)42-28(33(46)47)8-7-19-41-34(39)40)21-37(35,48)18-15-26-25(35)14-17-36(2)27(20-29-38(26,36)51-29)23-11-12-31(44)49-22-23/h11-12,22,24-29,48H,3-10,13-21H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t24-,25-,26-,27+,28+,29-,35+,36+,37-,38-/m1/s1
InChIKeySRSJNASBFYXJMJ-NNMLXVHDSA-N
MW712.88 g/mol
LogP3.89
Rot. Bonds15

About (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

(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 (PubChem CID 23451537) has the molecular formula C38H56N4O9 and a molecular weight of 712.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23451537
Molecular FormulaC38H56N4O9
Molecular Weight712.88 g/mol
Exact Mass712.40
IUPAC Name(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
SMILESC[C@@]12CC[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)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/C38H56N4O9/c1-35-16-13-24(50-32(45)10-6-4-3-5-9-30(43)42-28(33(46)47)8-7-19-41-34(39)40)21-37(35,48)18-15-26-25(35)14-17-36(2)27(20-29-38(26,36)51-29)23-11-12-31(44)49-22-23/h11-12,22,24-29,48H,3-10,13-21H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t24-,25-,26-,27+,28+,29-,35+,36+,37-,38-/m1/s1
InChIKeySRSJNASBFYXJMJ-NNMLXVHDSA-N
XLogP3.89
TPSA220.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.88
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
2-[[8-[[5-acetyloxy-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 78384685
(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-16-acetyloxy-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]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 162885186
[(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
2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10052
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
(2S)-5-(diaminomethylideneamino)-2-[[9-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
CID 10652423
(2S)-5-(diaminomethylideneamino)-2-[[7-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]pentanoic acid
CID 10747172
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
(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
CID 10795585
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)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 (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?
The InChIKey is SRSJNASBFYXJMJ-NNMLXVHDSA-N. The full InChI is InChI=1S/C38H56N4O9/c1-35-16-13-24(50-32(45)10-6-4-3-5-9-30(43)42-28(33(46)47)8-7-19-41-34(39)40)21-37(35,48)18-15-26-25(35)14-17-36(2)27(20-29-38(26,36)51-29)23-11-12-31(44)49-22-23/h11-12,22,24-29,48H,3-10,13-21H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t24-,25-,26-,27+,28+,29-,35+,36+,37-,38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 712.88 g/mol, XLogP of 3.89, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23451537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).