1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone

C22H28O3 — CID 67686537

IUPAC1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@](O)(C(C)=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C22H28O3/c1-12(23)22(24)19-11-18(19)20-17-6-4-13-10-14(25-3)5-7-15(13)16(17)8-9-21(20,22)2/h5,7,10,16-20,24H,4,6,8-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-/m1/s1
InChIKeyRFEHKZMMHLNLQP-NLTCRUIOSA-N
MW340.46 g/mol
LogP3.73
Rot. Bonds2

About 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone

1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone (PubChem CID 67686537) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone
PubChem CID67686537
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@](O)(C(C)=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C22H28O3/c1-12(23)22(24)19-11-18(19)20-17-6-4-13-10-14(25-3)5-7-15(13)16(17)8-9-21(20,22)2/h5,7,10,16-20,24H,4,6,8-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-/m1/s1
InChIKeyRFEHKZMMHLNLQP-NLTCRUIOSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone with MolForge

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Related Compounds

(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(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
(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
(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-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(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
(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
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone?
The IUPAC name of 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone (CID 67686537) is 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone?
The canonical SMILES for 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone is COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@](O)(C(C)=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone?
The InChIKey is RFEHKZMMHLNLQP-NLTCRUIOSA-N. The full InChI is InChI=1S/C22H28O3/c1-12(23)22(24)19-11-18(19)20-17-6-4-13-10-14(25-3)5-7-15(13)16(17)8-9-21(20,22)2/h5,7,10,16-20,24H,4,6,8-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-/m1/s1.
What are the key properties of 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone?
1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone has a molecular weight of 340.46 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone is sourced from PubChem (CID 67686537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).