(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol

C20H28Cl2O2 — CID 10619206

IUPAC(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol
SMILESCOC12CC3=C(CC1C2(Cl)Cl)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]1CC3
InChIInChI=1S/C20H28Cl2O2/c1-18-8-7-12-13(15(18)5-6-17(18)23)4-3-11-10-19(24-2)16(9-14(11)12)20(19,21)22/h12-13,15-17,23H,3-10H2,1-2H3/t12-,13+,15-,16?,17-,18-,19?/m0/s1
InChIKeyXNOIWKJGXQAQAT-WFDSCVJOSA-N
MW371.35 g/mol
LogP4.86
Rot. Bonds1

About (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol

(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol (PubChem CID 10619206) has the molecular formula C20H28Cl2O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol.

Molecular Properties

Compound Name(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol
PubChem CID10619206
Molecular FormulaC20H28Cl2O2
Molecular Weight371.35 g/mol
Exact Mass370.15
IUPAC Name(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol
SMILESCOC12CC3=C(CC1C2(Cl)Cl)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]1CC3
InChIInChI=1S/C20H28Cl2O2/c1-18-8-7-12-13(15(18)5-6-17(18)23)4-3-11-10-19(24-2)16(9-14(11)12)20(19,21)22/h12-13,15-17,23H,3-10H2,1-2H3/t12-,13+,15-,16?,17-,18-,19?/m0/s1
InChIKeyXNOIWKJGXQAQAT-WFDSCVJOSA-N
XLogP4.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol with MolForge

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Related Compounds

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CID 15160283
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163709128
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14299614
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol?
The IUPAC name of (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol (CID 10619206) is (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol.
What is the SMILES notation for (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol?
The canonical SMILES for (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol is COC12CC3=C(CC1C2(Cl)Cl)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]1CC3.
What is the InChIKey of (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol?
The InChIKey is XNOIWKJGXQAQAT-WFDSCVJOSA-N. The full InChI is InChI=1S/C20H28Cl2O2/c1-18-8-7-12-13(15(18)5-6-17(18)23)4-3-11-10-19(24-2)16(9-14(11)12)20(19,21)22/h12-13,15-17,23H,3-10H2,1-2H3/t12-,13+,15-,16?,17-,18-,19?/m0/s1.
What are the key properties of (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol?
(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol has a molecular weight of 371.35 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol is sourced from PubChem (CID 10619206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).