(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C28H32O4 — CID 45267360

IUPAC(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C
InChIInChI=1S/C28H32O4/c1-4-14-28(30)15-13-24-23-11-7-19-16-20(29)8-12-22(19)25(23)26(32-17-27(24,28)2)18-5-9-21(31-3)10-6-18/h5-6,9-10,16,23-24,26,30H,7-8,11-13,15,17H2,1-3H3/t23-,24-,26+,27-,28-/m0/s1
InChIKeyGTZDQQUPDCOXFU-DDEQHYEBSA-N
MW432.56 g/mol
LogP4.93
Rot. Bonds2

About (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 45267360) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID45267360
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C
InChIInChI=1S/C28H32O4/c1-4-14-28(30)15-13-24-23-11-7-19-16-20(29)8-12-22(19)25(23)26(32-17-27(24,28)2)18-5-9-21(31-3)10-6-18/h5-6,9-10,16,23-24,26,30H,7-8,11-13,15,17H2,1-3H3/t23-,24-,26+,27-,28-/m0/s1
InChIKeyGTZDQQUPDCOXFU-DDEQHYEBSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,2'-oxolane]-14-one
CID 45271616
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(13S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 146156337
(8S,13S,14S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142671312
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
(8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 144902583
(8R,11S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 139025155
(8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307044
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 118153150
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 122599084
(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane
CID 158581829

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 45267360) is (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C.
What is the InChIKey of (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is GTZDQQUPDCOXFU-DDEQHYEBSA-N. The full InChI is InChI=1S/C28H32O4/c1-4-14-28(30)15-13-24-23-11-7-19-16-20(29)8-12-22(19)25(23)26(32-17-27(24,28)2)18-5-9-21(31-3)10-6-18/h5-6,9-10,16,23-24,26,30H,7-8,11-13,15,17H2,1-3H3/t23-,24-,26+,27-,28-/m0/s1.
What are the key properties of (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 432.56 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 45267360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).