(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one

C20H22O7 — CID 10474535

IUPAC(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1[C@@H]1O[C@@]14C1=C(CC[C@]34C)C(=O)OC1)[C@@H]2O
InChIInChI=1S/C20H22O7/c1-7(2)17-10(24-17)13-20(27-13)16(3)5-4-8-9(6-23-14(8)21)18(16)11(25-18)12-19(20,26-12)15(17)22/h7,10-13,15,22H,4-6H2,1-3H3/t10-,11-,12-,13-,15+,16-,17-,18-,19+,20+/m0/s1
InChIKeyRETRIFXJVLFIRR-KSRKSBGQSA-N
MW374.39 g/mol
LogP0.23
Rot. Bonds1

About (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one

(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one (PubChem CID 10474535) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one.

Molecular Properties

Compound Name(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one
PubChem CID10474535
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1[C@@H]1O[C@@]14C1=C(CC[C@]34C)C(=O)OC1)[C@@H]2O
InChIInChI=1S/C20H22O7/c1-7(2)17-10(24-17)13-20(27-13)16(3)5-4-8-9(6-23-14(8)21)18(16)11(25-18)12-19(20,26-12)15(17)22/h7,10-13,15,22H,4-6H2,1-3H3/t10-,11-,12-,13-,15+,16-,17-,18-,19+,20+/m0/s1
InChIKeyRETRIFXJVLFIRR-KSRKSBGQSA-N
XLogP0.23
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-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

Triptolide
CID 107985
Tripdiolide
CID 294491
(-)-Triptonide
CID 65411
5alpha-Hydroxytriptonide
CID 10384773
PG-701
CID 10317383
Jolkinolide B
CID 161954
Nagilactone G
CID 71300384
Inumakilactone B
CID 44179301
(1S,2R,4R,5R,10S,13S,14R,17R)-13-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 457159
(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
CID 145185796
Triptolidenol
CID 3086461
Inumakilactone
CID 54581281

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one?
The IUPAC name of (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one (CID 10474535) is (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one.
What is the SMILES notation for (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one?
The canonical SMILES for (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1[C@@H]1O[C@@]14C1=C(CC[C@]34C)C(=O)OC1)[C@@H]2O.
What is the InChIKey of (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one?
The InChIKey is RETRIFXJVLFIRR-KSRKSBGQSA-N. The full InChI is InChI=1S/C20H22O7/c1-7(2)17-10(24-17)13-20(27-13)16(3)5-4-8-9(6-23-14(8)21)18(16)11(25-18)12-19(20,26-12)15(17)22/h7,10-13,15,22H,4-6H2,1-3H3/t10-,11-,12-,13-,15+,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one?
(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one has a molecular weight of 374.39 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one is sourced from PubChem (CID 10474535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).