(5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone

C35H34ClNO14 — CID 11994611

IUPAC(5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone
SMILESCCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c(O)c4c(=O)c5c(oc4c13)[C@@H](O)C[C@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]5O)C2=O
InChIInChI=1S/C35H34ClNO14/c1-5-6-13-22(36)18-19(34(47)37(13)3)26(42)16-11(24(18)40)7-8-12-17(16)33-21(28(44)31(12)48-4)27(43)20-25(41)15(9-14(38)32(20)51-33)50-35-30(46)29(45)23(39)10(2)49-35/h7-8,10,14-15,23,25,29-30,35,38-39,41,44-46H,5-6,9H2,1-4H3/t10-,14+,15+,23-,25+,29+,30+,35-/m1/s1
InChIKeyFTYRBFHXXGJYJI-BQKZIZRYSA-N
MW728.10 g/mol
LogP1.42
Rot. Bonds5

About (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone

(5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone (PubChem CID 11994611) has the molecular formula C35H34ClNO14 and a molecular weight of 728.10 g/mol. Its IUPAC name is (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone.

Molecular Properties

Compound Name(5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone
PubChem CID11994611
Molecular FormulaC35H34ClNO14
Molecular Weight728.10 g/mol
Exact Mass727.17
IUPAC Name(5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone
SMILESCCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c(O)c4c(=O)c5c(oc4c13)[C@@H](O)C[C@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]5O)C2=O
InChIInChI=1S/C35H34ClNO14/c1-5-6-13-22(36)18-19(34(47)37(13)3)26(42)16-11(24(18)40)7-8-12-17(16)33-21(28(44)31(12)48-4)27(43)20-25(41)15(9-14(38)32(20)51-33)50-35-30(46)29(45)23(39)10(2)49-35/h7-8,10,14-15,23,25,29-30,35,38-39,41,44-46H,5-6,9H2,1-4H3/t10-,14+,15+,23-,25+,29+,30+,35-/m1/s1
InChIKeyFTYRBFHXXGJYJI-BQKZIZRYSA-N
XLogP1.42
TPSA235.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.10
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone?
The IUPAC name of (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone (CID 11994611) is (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone.
What is the SMILES notation for (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone?
The canonical SMILES for (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone is CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c(O)c4c(=O)c5c(oc4c13)[C@@H](O)C[C@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]5O)C2=O.
What is the InChIKey of (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone?
The InChIKey is FTYRBFHXXGJYJI-BQKZIZRYSA-N. The full InChI is InChI=1S/C35H34ClNO14/c1-5-6-13-22(36)18-19(34(47)37(13)3)26(42)16-11(24(18)40)7-8-12-17(16)33-21(28(44)31(12)48-4)27(43)20-25(41)15(9-14(38)32(20)51-33)50-35-30(46)29(45)23(39)10(2)49-35/h7-8,10,14-15,23,25,29-30,35,38-39,41,44-46H,5-6,9H2,1-4H3/t10-,14+,15+,23-,25+,29+,30+,35-/m1/s1.
What are the key properties of (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone?
(5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone has a molecular weight of 728.10 g/mol, XLogP of 1.42, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8R)-20-chloro-5,8,12-trihydroxy-13-methoxy-22-methyl-21-propyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxa-22-azahexacyclo[12.12.0.02,11.04,9.017,26.019,24]hexacosa-1(14),2(11),4(9),12,15,17(26),19(24),20-octaene-10,18,23,25-tetrone is sourced from PubChem (CID 11994611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).