(5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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

C29H24ClNO10 — CID 11994733

IUPAC(5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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]5O)C2=O
InChIInChI=1S/C29H24ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)28-19(25(38)26(10)40-3)24(37)18-22(35)12(32)8-13(33)27(18)41-28/h6-7,12-13,22,32-33,35,38H,4-5,8H2,1-3H3/t12-,13-,22-/m0/s1
InChIKeyDKKCYFNZVNYTLD-MZFXBISCSA-N
MW581.96 g/mol
LogP2.57
Rot. Bonds3

About (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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 11994733) has the molecular formula C29H24ClNO10 and a molecular weight of 581.96 g/mol. Its IUPAC name is (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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 CID11994733
Molecular FormulaC29H24ClNO10
Molecular Weight581.96 g/mol
Exact Mass581.11
IUPAC Name(5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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]5O)C2=O
InChIInChI=1S/C29H24ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)28-19(25(38)26(10)40-3)24(37)18-22(35)12(32)8-13(33)27(18)41-28/h6-7,12-13,22,32-33,35,38H,4-5,8H2,1-3H3/t12-,13-,22-/m0/s1
InChIKeyDKKCYFNZVNYTLD-MZFXBISCSA-N
XLogP2.57
TPSA176.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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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Related Compounds

(13R)-3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,24-dione
CID 168279763
CID 5481858
CID 5481858
Kibdelone A
CID 16109696
Actinoplanone B
CID 139588977
Albofungin B
CID 167364908
Isokibdelone A alpha-rhamnoside
CID 11994611
Kibdelone B
CID 16109692
Kibdelone B rhamnoside
CID 16109694
13-Oxokibdelone A
CID 16109697
Kibdelone C
CID 53473939
Cervinomycin C1
CID 156580663
Cervinomycin C2
CID 156580664

Frequently Asked Questions

What is the IUPAC name of (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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 11994733) is (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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]5O)C2=O.
What is the InChIKey of (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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 DKKCYFNZVNYTLD-MZFXBISCSA-N. The full InChI is InChI=1S/C29H24ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)28-19(25(38)26(10)40-3)24(37)18-22(35)12(32)8-13(33)27(18)41-28/h6-7,12-13,22,32-33,35,38H,4-5,8H2,1-3H3/t12-,13-,22-/m0/s1.
What are the key properties of (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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 581.96 g/mol, XLogP of 2.57, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8R)-20-chloro-5,7,8,12-tetrahydroxy-13-methoxy-22-methyl-21-propyl-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 11994733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).