[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate

C24H29NO4 — CID 70316020

IUPAC[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate
SMILESCOC(=O)OCC1[C@H]2CC2C2C3C(=CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C#N
InChIInChI=1S/C24H29NO4/c1-23-6-4-15(26)9-14(23)8-13(11-25)20-18(23)5-7-24(2)19(12-29-22(27)28-3)16-10-17(16)21(20)24/h5,9,13,16-17,19-21H,4,6-8,10,12H2,1-3H3/t13-,16-,17?,19?,20?,21?,23-,24+/m0/s1
InChIKeyJSMGRHSXKNVZFD-GJPLOXATSA-N
MW395.50 g/mol
LogP4.44
Rot. Bonds2

About [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate

[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate (PubChem CID 70316020) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate.

Molecular Properties

Compound Name[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate
PubChem CID70316020
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate
SMILESCOC(=O)OCC1[C@H]2CC2C2C3C(=CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C#N
InChIInChI=1S/C24H29NO4/c1-23-6-4-15(26)9-14(23)8-13(11-25)20-18(23)5-7-24(2)19(12-29-22(27)28-3)16-10-17(16)21(20)24/h5,9,13,16-17,19-21H,4,6-8,10,12H2,1-3H3/t13-,16-,17?,19?,20?,21?,23-,24+/m0/s1
InChIKeyJSMGRHSXKNVZFD-GJPLOXATSA-N
XLogP4.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate with MolForge

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Related Compounds

(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 23257018
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 143419716
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251
(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159420741
3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate?
The IUPAC name of [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate (CID 70316020) is [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate.
What is the SMILES notation for [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate?
The canonical SMILES for [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate is COC(=O)OCC1[C@H]2CC2C2C3C(=CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C#N.
What is the InChIKey of [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate?
The InChIKey is JSMGRHSXKNVZFD-GJPLOXATSA-N. The full InChI is InChI=1S/C24H29NO4/c1-23-6-4-15(26)9-14(23)8-13(11-25)20-18(23)5-7-24(2)19(12-29-22(27)28-3)16-10-17(16)21(20)24/h5,9,13,16-17,19-21H,4,6-8,10,12H2,1-3H3/t13-,16-,17?,19?,20?,21?,23-,24+/m0/s1.
What are the key properties of [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate?
[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate has a molecular weight of 395.50 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate is sourced from PubChem (CID 70316020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).