(10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone

C53H75NO13 — CID 90699957

IUPAC(10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone
SMILESC[C@H]1[C@@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC(=O)CCCC(=O)CC(=O)O[C@@H]([C@@H](C)C[C@@H](C)[C@H](O)CC(=O)c2ccc(N)cc2)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C53H75NO13/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-19-42(56)31-49(63)38(4)50(64)32-47(61)30-46(60)29-45(59)28-44(58)27-41(55)20-17-21-43(57)33-52(66)67-53(35)37(3)26-36(2)48(62)34-51(65)39-22-24-40(54)25-23-39/h5-16,18-19,22-25,35-38,42,44-46,48-50,53,56,58-60,62-64H,17,20-21,26-34,54H2,1-4H3/t35-,36+,37-,38+,42+,44+,45+,46+,48+,49-,50-,53+/m0/s1
InChIKeyIUGRBBJZXOHGMT-SRLIRPCGSA-N
MW934.18 g/mol
LogP5.73
Rot. Bonds7

About (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone

(10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone (PubChem CID 90699957) has the molecular formula C53H75NO13 and a molecular weight of 934.18 g/mol. Its IUPAC name is (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone.

Molecular Properties

Compound Name(10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone
PubChem CID90699957
Molecular FormulaC53H75NO13
Molecular Weight934.18 g/mol
Exact Mass933.52
IUPAC Name(10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone
SMILESC[C@H]1[C@@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC(=O)CCCC(=O)CC(=O)O[C@@H]([C@@H](C)C[C@@H](C)[C@H](O)CC(=O)c2ccc(N)cc2)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C53H75NO13/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-19-42(56)31-49(63)38(4)50(64)32-47(61)30-46(60)29-45(59)28-44(58)27-41(55)20-17-21-43(57)33-52(66)67-53(35)37(3)26-36(2)48(62)34-51(65)39-22-24-40(54)25-23-39/h5-16,18-19,22-25,35-38,42,44-46,48-50,53,56,58-60,62-64H,17,20-21,26-34,54H2,1-4H3/t35-,36+,37-,38+,42+,44+,45+,46+,48+,49-,50-,53+/m0/s1
InChIKeyIUGRBBJZXOHGMT-SRLIRPCGSA-N
XLogP5.73
TPSA262.21 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500934.18
LogP ≤ 55.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone?
The IUPAC name of (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone (CID 90699957) is (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone.
What is the SMILES notation for (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone?
The canonical SMILES for (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone is C[C@H]1[C@@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC(=O)CCCC(=O)CC(=O)O[C@@H]([C@@H](C)C[C@@H](C)[C@H](O)CC(=O)c2ccc(N)cc2)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone?
The InChIKey is IUGRBBJZXOHGMT-SRLIRPCGSA-N. The full InChI is InChI=1S/C53H75NO13/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-19-42(56)31-49(63)38(4)50(64)32-47(61)30-46(60)29-45(59)28-44(58)27-41(55)20-17-21-43(57)33-52(66)67-53(35)37(3)26-36(2)48(62)34-51(65)39-22-24-40(54)25-23-39/h5-16,18-19,22-25,35-38,42,44-46,48-50,53,56,58-60,62-64H,17,20-21,26-34,54H2,1-4H3/t35-,36+,37-,38+,42+,44+,45+,46+,48+,49-,50-,53+/m0/s1.
What are the key properties of (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone?
(10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone has a molecular weight of 934.18 g/mol, XLogP of 5.73, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,12R,14R,18S,19R,20S,22S,37S,38S)-38-[(2S,4R,5R)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20,22-hexahydroxy-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-2,4,8,16-tetrone is sourced from PubChem (CID 90699957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).