(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone

C40H46ClNO9 — CID 23642949

IUPAC(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone
SMILESC/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C2NC(=O)[C@]4(C)C=C[C@@H](/C=C\[C@@H](C)[C@@H](O)CC1=O)C23O4
InChIInChI=1S/C40H46ClNO9/c1-19-8-11-25-14-15-39(7)38(50)42-37-32(41)36(49)30-27(40(25,37)51-39)17-24(6)35(48)31(30)34(47)23(5)16-22(4)33(46)21(3)10-13-26(43)12-9-20(2)29(45)18-28(19)44/h8-11,13-17,19,21-22,25-26,28,33,43-44,46,48H,12,18H2,1-7H3,(H,42,50)/b11-8-,13-10-,20-9-,23-16-/t19-,21+,22+,25-,26+,28+,33+,39+,40?/m1/s1
InChIKeyUZSZXBGUJODWKM-PRTJKKQISA-N
MW720.26 g/mol
LogP5.18
Rot. Bonds

About (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone

(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone (PubChem CID 23642949) has the molecular formula C40H46ClNO9 and a molecular weight of 720.26 g/mol. Its IUPAC name is (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone.

Molecular Properties

Compound Name(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone
PubChem CID23642949
Molecular FormulaC40H46ClNO9
Molecular Weight720.26 g/mol
Exact Mass719.29
IUPAC Name(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone
SMILESC/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C2NC(=O)[C@]4(C)C=C[C@@H](/C=C\[C@@H](C)[C@@H](O)CC1=O)C23O4
InChIInChI=1S/C40H46ClNO9/c1-19-8-11-25-14-15-39(7)38(50)42-37-32(41)36(49)30-27(40(25,37)51-39)17-24(6)35(48)31(30)34(47)23(5)16-22(4)33(46)21(3)10-13-26(43)12-9-20(2)29(45)18-28(19)44/h8-11,13-17,19,21-22,25-26,28,33,43-44,46,48H,12,18H2,1-7H3,(H,42,50)/b11-8-,13-10-,20-9-,23-16-/t19-,21+,22+,25-,26+,28+,33+,39+,40?/m1/s1
InChIKeyUZSZXBGUJODWKM-PRTJKKQISA-N
XLogP5.18
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.26
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone?
The IUPAC name of (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone (CID 23642949) is (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone.
What is the SMILES notation for (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone?
The canonical SMILES for (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone is C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C2NC(=O)[C@]4(C)C=C[C@@H](/C=C\[C@@H](C)[C@@H](O)CC1=O)C23O4.
What is the InChIKey of (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone?
The InChIKey is UZSZXBGUJODWKM-PRTJKKQISA-N. The full InChI is InChI=1S/C40H46ClNO9/c1-19-8-11-25-14-15-39(7)38(50)42-37-32(41)36(49)30-27(40(25,37)51-39)17-24(6)35(48)31(30)34(47)23(5)16-22(4)33(46)21(3)10-13-26(43)12-9-20(2)29(45)18-28(19)44/h8-11,13-17,19,21-22,25-26,28,33,43-44,46,48H,12,18H2,1-7H3,(H,42,50)/b11-8-,13-10-,20-9-,23-16-/t19-,21+,22+,25-,26+,28+,33+,39+,40?/m1/s1.
What are the key properties of (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone?
(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone has a molecular weight of 720.26 g/mol, XLogP of 5.18, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z)-30-chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone is sourced from PubChem (CID 23642949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).