[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H27ClO3 — CID 88817676

IUPAC[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C(Cl)[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H27ClO3/c1-13(23)22-11-10-18-17-7-5-16(25-3)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14(2)24/h5,7,12,18-21H,1,4,6,8-11H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyPOAYFJNXLGPMDL-LXHROKJGSA-N
MW374.91 g/mol
LogP5.22
Rot. Bonds3

About [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88817676) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID88817676
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Name[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C(Cl)[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H27ClO3/c1-13(23)22-11-10-18-17-7-5-16(25-3)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14(2)24/h5,7,12,18-21H,1,4,6,8-11H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyPOAYFJNXLGPMDL-LXHROKJGSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(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
(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
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(1R,2S,4R,6S,7R,10S)-14-methoxy-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-yl] acetate
CID 102001644
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
[(8S,9R,13S,14S,16E,17R)-3-methoxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 51852067

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 88817676) is [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is C=C(Cl)[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(C)=O.
What is the InChIKey of [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is POAYFJNXLGPMDL-LXHROKJGSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-13(23)22-11-10-18-17-7-5-16(25-3)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14(2)24/h5,7,12,18-21H,1,4,6,8-11H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1.
What are the key properties of [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 374.91 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88817676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).