(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one

C26H34O4 — CID 134959023

IUPAC(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
SMILESCC12CCC3C45CCC[C@](C)(C(=O)OC4)C5CC[C@@]3(C)[C@@H]1Cc1cc(O)ccc1O2
InChIInChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19?,20?,21-,23+,24-,25?,26?/m0/s1
InChIKeyHFVKLEZASUROTL-YAMOUIATSA-N
MW410.55 g/mol
LogP5.26
Rot. Bonds

About (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one

(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one (PubChem CID 134959023) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one.

Molecular Properties

Compound Name(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
PubChem CID134959023
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
SMILESCC12CCC3C45CCC[C@](C)(C(=O)OC4)C5CC[C@@]3(C)[C@@H]1Cc1cc(O)ccc1O2
InChIInChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19?,20?,21-,23+,24-,25?,26?/m0/s1
InChIKeyHFVKLEZASUROTL-YAMOUIATSA-N
XLogP5.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one with MolForge

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Related Compounds

(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
CID 177487717
(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 11200774
(1S,5S,7R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
CID 24882708
2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 15977287
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708
(1R,6R,8S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 146157066
(1S,2R,11R,14S,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6,18-diol
CID 11384395
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
(4aS,6aS,12aR,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10021720

Frequently Asked Questions

What is the IUPAC name of (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one?
The IUPAC name of (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one (CID 134959023) is (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one.
What is the SMILES notation for (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one?
The canonical SMILES for (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one is CC12CCC3C45CCC[C@](C)(C(=O)OC4)C5CC[C@@]3(C)[C@@H]1Cc1cc(O)ccc1O2.
What is the InChIKey of (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one?
The InChIKey is HFVKLEZASUROTL-YAMOUIATSA-N. The full InChI is InChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19?,20?,21-,23+,24-,25?,26?/m0/s1.
What are the key properties of (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one?
(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one has a molecular weight of 410.55 g/mol, XLogP of 5.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one is sourced from PubChem (CID 134959023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).