(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C22H29ClO2 — CID 57324313

IUPAC(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21OCCC1=CCl
InChIInChI=1S/C22H29ClO2/c1-21-9-6-18-17-5-3-16(24)12-14(17)2-4-19(18)20(21)7-10-22(21)15(13-23)8-11-25-22/h12-13,17-20H,2-11H2,1H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyMGXNGLYPDFTXFE-ZCPXKWAGSA-N
MW360.93 g/mol
LogP5.41
Rot. Bonds

About (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 57324313) has the molecular formula C22H29ClO2 and a molecular weight of 360.93 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID57324313
Molecular FormulaC22H29ClO2
Molecular Weight360.93 g/mol
Exact Mass360.19
IUPAC Name(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21OCCC1=CCl
InChIInChI=1S/C22H29ClO2/c1-21-9-6-18-17-5-3-16(24)12-14(17)2-4-19(18)20(21)7-10-22(21)15(13-23)8-11-25-22/h12-13,17-20H,2-11H2,1H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyMGXNGLYPDFTXFE-ZCPXKWAGSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 57171514
(5'R,8R,9S,10R,13S,14S,17S)-5',13-dimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3,3'-dione
CID 101105926
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
(8R,9S,10R,13S,14S,17R)-17-[(2R)-but-3-en-2-yl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56840829
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 57324313) is (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21OCCC1=CCl.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is MGXNGLYPDFTXFE-ZCPXKWAGSA-N. The full InChI is InChI=1S/C22H29ClO2/c1-21-9-6-18-17-5-3-16(24)12-14(17)2-4-19(18)20(21)7-10-22(21)15(13-23)8-11-25-22/h12-13,17-20H,2-11H2,1H3/t17-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 360.93 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 57324313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).