(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C28H38O4 — CID 102228999

IUPAC(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C1OC(=O)[C@H](C)[C@H]1C
InChIInChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+,23+,24?,25+,27+,28+/m1/s1
InChIKeyJCDWJZKYFNMRNW-QNULAFGCSA-N
MW438.61 g/mol
LogP5.12
Rot. Bonds1

About (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 102228999) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID102228999
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C1OC(=O)[C@H](C)[C@H]1C
InChIInChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+,23+,24?,25+,27+,28+/m1/s1
InChIKeyJCDWJZKYFNMRNW-QNULAFGCSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione
CID 73356967
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
CID 124858250
(8R,9S,10R,13S,14S)-17,17-difluoro-16-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162047823
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 102228999) is (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C1OC(=O)[C@H](C)[C@H]1C.
What is the InChIKey of (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is JCDWJZKYFNMRNW-QNULAFGCSA-N. The full InChI is InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+,23+,24?,25+,27+,28+/m1/s1.
What are the key properties of (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 438.61 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 102228999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).