(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

C20H26O2 — CID 14339044

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C20H26O2/c1-20-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)18(20)16-10-17(16)19(20)21/h4,6,9,14-19,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyLOIQPWQBCHSATR-MCBVBLDDSA-N
MW298.43 g/mol
LogP3.77
Rot. Bonds1

About (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

(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 (PubChem CID 14339044) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14339044
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C20H26O2/c1-20-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)18(20)16-10-17(16)19(20)21/h4,6,9,14-19,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyLOIQPWQBCHSATR-MCBVBLDDSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 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
(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
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(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,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
(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
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(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
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
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is LOIQPWQBCHSATR-MCBVBLDDSA-N. The full InChI is InChI=1S/C20H26O2/c1-20-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)18(20)16-10-17(16)19(20)21/h4,6,9,14-19,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.43 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14339044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).