(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one

C25H24O7 — CID 51542656

IUPAC(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@H]1Oc4cc(O)ccc4[C@@]1(O)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C25H24O7/c1-12(2)5-7-15-20-14(9-10-24(3,4)32-20)19(27)18-21(15)31-23-25(29,22(18)28)16-8-6-13(26)11-17(16)30-23/h5-6,8-11,23,26-27,29H,7H2,1-4H3/t23-,25-/m1/s1
InChIKeyDQNIDSLDXGTEPL-ILBGXUMGSA-N
MW436.46 g/mol
LogP3.97
Rot. Bonds2

About (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one

(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one (PubChem CID 51542656) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one.

Molecular Properties

Compound Name(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
PubChem CID51542656
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@H]1Oc4cc(O)ccc4[C@@]1(O)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C25H24O7/c1-12(2)5-7-15-20-14(9-10-24(3,4)32-20)19(27)18-21(15)31-23-25(29,22(18)28)16-8-6-13(26)11-17(16)30-23/h5-6,8-11,23,26-27,29H,7H2,1-4H3/t23-,25-/m1/s1
InChIKeyDQNIDSLDXGTEPL-ILBGXUMGSA-N
XLogP3.97
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-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

(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 101098713
(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 162901764
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
(7S)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044002
(7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044003
8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162912592
(7S)-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163052383
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 12049756
(7R)-5-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162938998
7-hydroxy-8-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 10646583
5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 14187657
(8R)-8-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163087245

Frequently Asked Questions

What is the IUPAC name of (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one?
The IUPAC name of (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one (CID 51542656) is (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one.
What is the SMILES notation for (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one?
The canonical SMILES for (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one is CC(C)=CCc1c2c(c(O)c3c1O[C@H]1Oc4cc(O)ccc4[C@@]1(O)C3=O)C=CC(C)(C)O2.
What is the InChIKey of (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one?
The InChIKey is DQNIDSLDXGTEPL-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H24O7/c1-12(2)5-7-15-20-14(9-10-24(3,4)32-20)19(27)18-21(15)31-23-25(29,22(18)28)16-8-6-13(26)11-17(16)30-23/h5-6,8-11,23,26-27,29H,7H2,1-4H3/t23-,25-/m1/s1.
What are the key properties of (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one?
(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one has a molecular weight of 436.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one is sourced from PubChem (CID 51542656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).