[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate

C25H32O4 — CID 91120916

IUPAC[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate
SMILESCC(=O)OC1C(C(C)C)C[C@H]2[C@@H]3C4=C(O4)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H32O4/c1-11(2)13-8-17-20-15(6-7-24(17,4)23(13)28-12(3)26)25(5)16-9-14(16)19(27)10-18(25)21-22(20)29-21/h10-11,13-17,20,23H,6-9H2,1-5H3/t13?,14?,15-,16?,17-,20+,23?,24-,25-/m0/s1
InChIKeyFGKTVYVDJIUGHS-ROWXZAFLSA-N
MW396.53 g/mol
LogP4.65
Rot. Bonds2

About [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate

[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate (PubChem CID 91120916) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate
PubChem CID91120916
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate
SMILESCC(=O)OC1C(C(C)C)C[C@H]2[C@@H]3C4=C(O4)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H32O4/c1-11(2)13-8-17-20-15(6-7-24(17,4)23(13)28-12(3)26)25(5)16-9-14(16)19(27)10-18(25)21-22(20)29-21/h10-11,13-17,20,23H,6-9H2,1-5H3/t13?,14?,15-,16?,17-,20+,23?,24-,25-/m0/s1
InChIKeyFGKTVYVDJIUGHS-ROWXZAFLSA-N
XLogP4.65
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate 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

[(2S,3S,5R,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate;methane
CID 161206075
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-deuteriooxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 138402776
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
(2S,3R,5R,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 126963365
(1S,2R,3S,5S,11S,12R,15R,16R)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 154723823
[2-[(1S,2S,3S,5R,11R,12S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]-2-oxoethyl] acetate
CID 56633654
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
CID 70424186
(1S,2S,3S,5R,11R,12S,14R,16S,17S)-16-acetyl-9-chloro-2,17-dimethyl-15-oxahexacyclo[9.8.0.02,8.03,5.012,17.014,16]nonadeca-7,9-dien-6-one
CID 11090053
[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
CID 88819436
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,7-dioxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837521

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate?
The IUPAC name of [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate (CID 91120916) is [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate.
What is the SMILES notation for [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate?
The canonical SMILES for [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate is CC(=O)OC1C(C(C)C)C[C@H]2[C@@H]3C4=C(O4)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate?
The InChIKey is FGKTVYVDJIUGHS-ROWXZAFLSA-N. The full InChI is InChI=1S/C25H32O4/c1-11(2)13-8-17-20-15(6-7-24(17,4)23(13)28-12(3)26)25(5)16-9-14(16)19(27)10-18(25)21-22(20)29-21/h10-11,13-17,20,23H,6-9H2,1-5H3/t13?,14?,15-,16?,17-,20+,23?,24-,25-/m0/s1.
What are the key properties of [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate?
[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate has a molecular weight of 396.53 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate is sourced from PubChem (CID 91120916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).