(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

C21H27ClO6 — CID 137472802

IUPAC(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
SMILESCO[C@@H]1[C@](O)(C(C)C)[C@H](Cl)[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C21H27ClO6/c1-9(2)19(24)14(22)15-21(28-15)18(3)6-5-10-11(8-26-16(10)23)12(18)7-13-20(21,27-13)17(19)25-4/h9,12-15,17,24H,5-8H2,1-4H3/t12-,13-,14+,15-,17+,18-,19-,20+,21+/m0/s1
InChIKeyJVHAQJLAQNKOCO-VWZLKGQMSA-N
MW410.89 g/mol
LogP1.96
Rot. Bonds2

About (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one (PubChem CID 137472802) has the molecular formula C21H27ClO6 and a molecular weight of 410.89 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
PubChem CID137472802
Molecular FormulaC21H27ClO6
Molecular Weight410.89 g/mol
Exact Mass410.15
IUPAC Name(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
SMILESCO[C@@H]1[C@](O)(C(C)C)[C@H](Cl)[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C21H27ClO6/c1-9(2)19(24)14(22)15-21(28-15)18(3)6-5-10-11(8-26-16(10)23)12(18)7-13-20(21,27-13)17(19)25-4/h9,12-15,17,24H,5-8H2,1-4H3/t12-,13-,14+,15-,17+,18-,19-,20+,21+/m0/s1
InChIKeyJVHAQJLAQNKOCO-VWZLKGQMSA-N
XLogP1.96
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
The IUPAC name of (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one (CID 137472802) is (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one.
What is the SMILES notation for (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
The canonical SMILES for (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one is CO[C@@H]1[C@](O)(C(C)C)[C@H](Cl)[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2.
What is the InChIKey of (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
The InChIKey is JVHAQJLAQNKOCO-VWZLKGQMSA-N. The full InChI is InChI=1S/C21H27ClO6/c1-9(2)19(24)14(22)15-21(28-15)18(3)6-5-10-11(8-26-16(10)23)12(18)7-13-20(21,27-13)17(19)25-4/h9,12-15,17,24H,5-8H2,1-4H3/t12-,13-,14+,15-,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one has a molecular weight of 410.89 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one is sourced from PubChem (CID 137472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).