ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone

C25H38O5 — CID 91075422

IUPACethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone
SMILESCC.CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC=CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C23H32O5.C2H6/c1-13-27-19-10-16-15-8-7-14-6-4-5-9-21(14,2)20(15)17(25)11-22(16,3)23(19,28-13)18(26)12-24;1-2/h4-6,13,15-17,19-20,24-25H,7-12H2,1-3H3;1-2H3/t13?,15-,16-,17-,19+,20+,21-,22-,23+;/m0./s1
InChIKeySPUKJYAQGBCSDX-RTUPRYECSA-N
MW418.57 g/mol
LogP3.78
Rot. Bonds2

About ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone

ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone (PubChem CID 91075422) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone.

Molecular Properties

Compound Nameethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone
PubChem CID91075422
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Nameethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone
SMILESCC.CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC=CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C23H32O5.C2H6/c1-13-27-19-10-16-15-8-7-14-6-4-5-9-21(14,2)20(15)17(25)11-22(16,3)23(19,28-13)18(26)12-24;1-2/h4-6,13,15-17,19-20,24-25H,7-12H2,1-3H3;1-2H3/t13?,15-,16-,17-,19+,20+,21-,22-,23+;/m0./s1
InChIKeySPUKJYAQGBCSDX-RTUPRYECSA-N
XLogP3.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone with MolForge

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Related Compounds

2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone
CID 58701691
(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
CID 142968243
methyl (1S,2S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6-carboxylate
CID 18651040
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
CID 58600640
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-cyclohexylethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11431980
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone?
The IUPAC name of ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone (CID 91075422) is ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone.
What is the SMILES notation for ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone?
The canonical SMILES for ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone is CC.CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC=CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone?
The InChIKey is SPUKJYAQGBCSDX-RTUPRYECSA-N. The full InChI is InChI=1S/C23H32O5.C2H6/c1-13-27-19-10-16-15-8-7-14-6-4-5-9-21(14,2)20(15)17(25)11-22(16,3)23(19,28-13)18(26)12-24;1-2/h4-6,13,15-17,19-20,24-25H,7-12H2,1-3H3;1-2H3/t13?,15-,16-,17-,19+,20+,21-,22-,23+;/m0./s1.
What are the key properties of ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone?
ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone has a molecular weight of 418.57 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone is sourced from PubChem (CID 91075422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).