(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol

C28H44O4 — CID 91232531

IUPAC(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
SMILESCCOC1CC[C@@]2(O)[C@@H](CCCO1)C[C@H]1[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C28H44O4/c1-5-31-25-12-15-28(29)20(7-6-16-32-25)18-24-22-9-8-19-17-21(30-4)10-13-26(19,2)23(22)11-14-27(24,28)3/h8,17,20,22-25,29H,5-7,9-16,18H2,1-4H3/t20-,22+,23-,24-,25?,26-,27-,28+/m0/s1
InChIKeyGDDMLEDWHUBEKG-RTBKFJJMSA-N
MW444.66 g/mol
LogP6.00
Rot. Bonds3

About (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol

(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol (PubChem CID 91232531) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol.

Molecular Properties

Compound Name(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
PubChem CID91232531
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
SMILESCCOC1CC[C@@]2(O)[C@@H](CCCO1)C[C@H]1[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C28H44O4/c1-5-31-25-12-15-28(29)20(7-6-16-32-25)18-24-22-9-8-19-17-21(30-4)10-13-26(19,2)23(22)11-14-27(24,28)3/h8,17,20,22-25,29H,5-7,9-16,18H2,1-4H3/t20-,22+,23-,24-,25?,26-,27-,28+/m0/s1
InChIKeyGDDMLEDWHUBEKG-RTBKFJJMSA-N
XLogP6.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethyl-3'-methylidenespiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 67673841
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
(8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 14697610
(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 87498601
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54000996
(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 70480656

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol?
The IUPAC name of (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol (CID 91232531) is (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol.
What is the SMILES notation for (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol?
The canonical SMILES for (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol is CCOC1CC[C@@]2(O)[C@@H](CCCO1)C[C@H]1[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol?
The InChIKey is GDDMLEDWHUBEKG-RTBKFJJMSA-N. The full InChI is InChI=1S/C28H44O4/c1-5-31-25-12-15-28(29)20(7-6-16-32-25)18-24-22-9-8-19-17-21(30-4)10-13-26(19,2)23(22)11-14-27(24,28)3/h8,17,20,22-25,29H,5-7,9-16,18H2,1-4H3/t20-,22+,23-,24-,25?,26-,27-,28+/m0/s1.
What are the key properties of (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol?
(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol has a molecular weight of 444.66 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol is sourced from PubChem (CID 91232531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).