(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol

C19H22O2 — CID 142142938

IUPAC(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
SMILESCOc1cc2c(cc1O)CCC1C2CC[C@]23C=C2CCC13
InChIInChI=1S/C19H22O2/c1-21-18-9-15-11(8-17(18)20)2-4-14-13(15)6-7-19-10-12(19)3-5-16(14)19/h8-10,13-14,16,20H,2-7H2,1H3/t13?,14?,16?,19-/m0/s1
InChIKeyJLJQHNHCBXHIGE-RYCRIANLSA-N
MW282.38 g/mol
LogP4.18
Rot. Bonds1

About (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol

(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol (PubChem CID 142142938) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol.

Molecular Properties

Compound Name(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
PubChem CID142142938
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
SMILESCOc1cc2c(cc1O)CCC1C2CC[C@]23C=C2CCC13
InChIInChI=1S/C19H22O2/c1-21-18-9-15-11(8-17(18)20)2-4-14-13(15)6-7-19-10-12(19)3-5-16(14)19/h8-10,13-14,16,20H,2-7H2,1H3/t13?,14?,16?,19-/m0/s1
InChIKeyJLJQHNHCBXHIGE-RYCRIANLSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
CID 169423931
CID 169423931
(8S,9S,13S,14S)-2-methoxy-13-methyl-17-pyridin-4-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 118713648
(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 24761046
[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 67235265
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107
acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142945037
(8S,9S,14S)-2-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 24788683
(14R,15S)-8-methoxytetracyclo[12.3.1.02,11.05,10]octadeca-5,7,9-triene-7,15-diol
CID 163624357
diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
CID 24749285

Frequently Asked Questions

What is the IUPAC name of (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol?
The IUPAC name of (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol (CID 142142938) is (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol.
What is the SMILES notation for (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol?
The canonical SMILES for (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol is COc1cc2c(cc1O)CCC1C2CC[C@]23C=C2CCC13.
What is the InChIKey of (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol?
The InChIKey is JLJQHNHCBXHIGE-RYCRIANLSA-N. The full InChI is InChI=1S/C19H22O2/c1-21-18-9-15-11(8-17(18)20)2-4-14-13(15)6-7-19-10-12(19)3-5-16(14)19/h8-10,13-14,16,20H,2-7H2,1H3/t13?,14?,16?,19-/m0/s1.
What are the key properties of (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol?
(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol has a molecular weight of 282.38 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol is sourced from PubChem (CID 142142938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).