(1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene

C23H32O3 — CID 67914488

IUPAC(1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC1CC12OC(C)OC
InChIInChI=1S/C23H32O3/c1-14(24-3)26-23-13-16(23)12-21-20-7-5-15-11-17(25-4)6-8-18(15)19(20)9-10-22(21,23)2/h6,8,11,14,16,19-21H,5,7,9-10,12-13H2,1-4H3/t14?,16?,19-,20-,21+,22+,23?/m1/s1
InChIKeyLSROJSLSLHBEOW-RANKBWFESA-N
MW356.51 g/mol
LogP4.93
Rot. Bonds4

About (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene

(1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene (PubChem CID 67914488) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene.

Molecular Properties

Compound Name(1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene
PubChem CID67914488
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC1CC12OC(C)OC
InChIInChI=1S/C23H32O3/c1-14(24-3)26-23-13-16(23)12-21-20-7-5-15-11-17(25-4)6-8-18(15)19(20)9-10-22(21,23)2/h6,8,11,14,16,19-21H,5,7,9-10,12-13H2,1-4H3/t14?,16?,19-,20-,21+,22+,23?/m1/s1
InChIKeyLSROJSLSLHBEOW-RANKBWFESA-N
XLogP4.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene with MolForge

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Related Compounds

(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(8R,9S,13S,14S,16R,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 162367345
(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 154204484
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(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
(1S)-1-[(8S,9S,13S,14S,17S)-17-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 68842865
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene?
The IUPAC name of (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene (CID 67914488) is (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene.
What is the SMILES notation for (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene?
The canonical SMILES for (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC1CC12OC(C)OC.
What is the InChIKey of (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene?
The InChIKey is LSROJSLSLHBEOW-RANKBWFESA-N. The full InChI is InChI=1S/C23H32O3/c1-14(24-3)26-23-13-16(23)12-21-20-7-5-15-11-17(25-4)6-8-18(15)19(20)9-10-22(21,23)2/h6,8,11,14,16,19-21H,5,7,9-10,12-13H2,1-4H3/t14?,16?,19-,20-,21+,22+,23?/m1/s1.
What are the key properties of (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene?
(1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene has a molecular weight of 356.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,10S)-14-methoxy-6-(1-methoxyethoxy)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-triene is sourced from PubChem (CID 67914488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).