(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C28H35ClN2O5 — CID 118177733

IUPAC(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ncnc(Cl)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H35ClN2O5/c1-13-10-27-14(2)8-18-19(25(18,4)5)17(20(27)32)9-16-11-34-26(6,7)36-22(16)28(27,33)21(13)35-24-15(3)23(29)30-12-31-24/h9-10,12,14,17-19,21-22,33H,8,11H2,1-7H3/t14-,17+,18-,19+,21+,22-,27+,28-/m1/s1
InChIKeyQNVTZRHZOVNOCM-NOEFLGCHSA-N
MW515.05 g/mol
LogP4.45
Rot. Bonds2

About (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 118177733) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID118177733
Molecular FormulaC28H35ClN2O5
Molecular Weight515.05 g/mol
Exact Mass514.22
IUPAC Name(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ncnc(Cl)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H35ClN2O5/c1-13-10-27-14(2)8-18-19(25(18,4)5)17(20(27)32)9-16-11-34-26(6,7)36-22(16)28(27,33)21(13)35-24-15(3)23(29)30-12-31-24/h9-10,12,14,17-19,21-22,33H,8,11H2,1-7H3/t14-,17+,18-,19+,21+,22-,27+,28-/m1/s1
InChIKeyQNVTZRHZOVNOCM-NOEFLGCHSA-N
XLogP4.45
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 118177733) is (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ncnc(Cl)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is QNVTZRHZOVNOCM-NOEFLGCHSA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-13-10-27-14(2)8-18-19(25(18,4)5)17(20(27)32)9-16-11-34-26(6,7)36-22(16)28(27,33)21(13)35-24-15(3)23(29)30-12-31-24/h9-10,12,14,17-19,21-22,33H,8,11H2,1-7H3/t14-,17+,18-,19+,21+,22-,27+,28-/m1/s1.
What are the key properties of (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 515.05 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 118177733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).