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

C40H60N4O10 — CID 10052

IUPAC2-[[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
SMILESCC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccoc(=O)c1
InChIInChI=1S/C40H60N4O10/c1-24(45)53-31-23-40(51)29-13-12-26-22-27(14-17-38(26,2)28(29)15-18-39(40,3)35(31)25-16-20-52-34(48)21-25)54-33(47)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-19-43-37(41)42/h16,20-21,26-31,35,51H,4-15,17-19,22-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28?,29?,30?,31+,35+,38+,39-,40+/m1/s1
InChIKeyIHGHEVRUMFTXHS-UQBAYTCGSA-N
MW756.94 g/mol
LogP4.30
Rot. Bonds16

About 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

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 (PubChem CID 10052) has the molecular formula C40H60N4O10 and a molecular weight of 756.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID10052
Molecular FormulaC40H60N4O10
Molecular Weight756.94 g/mol
Exact Mass756.43
IUPAC Name2-[[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
SMILESCC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccoc(=O)c1
InChIInChI=1S/C40H60N4O10/c1-24(45)53-31-23-40(51)29-13-12-26-22-27(14-17-38(26,2)28(29)15-18-39(40,3)35(31)25-16-20-52-34(48)21-25)54-33(47)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-19-43-37(41)42/h16,20-21,26-31,35,51H,4-15,17-19,22-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28?,29?,30?,31+,35+,38+,39-,40+/m1/s1
InChIKeyIHGHEVRUMFTXHS-UQBAYTCGSA-N
XLogP4.30
TPSA233.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.94
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

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Related Compounds

(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)-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
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)-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
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-[[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
[(3S,5R,8R,9S,10S,13R,14S,16S,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] acetate
CID 73425421
[(3S,5R,8R,9S,10S,13R,16S)-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] acetate
CID 10299854
(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
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163159579
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-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] acetate
CID 13370866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccoc(=O)c1.
What is the InChIKey of 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?
The InChIKey is IHGHEVRUMFTXHS-UQBAYTCGSA-N. The full InChI is InChI=1S/C40H60N4O10/c1-24(45)53-31-23-40(51)29-13-12-26-22-27(14-17-38(26,2)28(29)15-18-39(40,3)35(31)25-16-20-52-34(48)21-25)54-33(47)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-19-43-37(41)42/h16,20-21,26-31,35,51H,4-15,17-19,22-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28?,29?,30?,31+,35+,38+,39-,40+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 756.94 g/mol, XLogP of 4.30, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).