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

C23H30O4 — CID 20701580

IUPAC[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCCC(=O)[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]21
InChIInChI=1S/C23H30O4/c1-4-20(26)18-12-14-11-15(25)5-6-16(14)17-9-10-23(3)19(22(17)18)7-8-21(23)27-13(2)24/h5-6,11,17-19,21-22,25H,4,7-10,12H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKeyKCXVCAZMXSHFCH-JZTHCNPZSA-N
MW370.49 g/mol
LogP4.39
Rot. Bonds3

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

[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 20701580) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID20701580
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCCC(=O)[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]21
InChIInChI=1S/C23H30O4/c1-4-20(26)18-12-14-11-15(25)5-6-16(14)17-9-10-23(3)19(22(17)18)7-8-21(23)27-13(2)24/h5-6,11,17-19,21-22,25H,4,7-10,12H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKeyKCXVCAZMXSHFCH-JZTHCNPZSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
CID 22941788
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 166888729
[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58019162
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18396193
(7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-methylcarbamate
CID 166888188
[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58599229
butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate
CID 168849670
[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
CID 143178611
[(7S,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
CID 168849614
[(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 89029731
[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155887395
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
CID 168849627

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 20701580) is [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CCC(=O)[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]21.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KCXVCAZMXSHFCH-JZTHCNPZSA-N. The full InChI is InChI=1S/C23H30O4/c1-4-20(26)18-12-14-11-15(25)5-6-16(14)17-9-10-23(3)19(22(17)18)7-8-21(23)27-13(2)24/h5-6,11,17-19,21-22,25H,4,7-10,12H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 370.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 20701580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).