[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate

C27H36O7 — CID 18631734

IUPAC[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
SMILESCCC[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C5=C(OCO5)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H36O7/c1-5-9-27(21(31)13-32-15(2)28)10-8-18-17-7-6-16-11-19(29)23-24(34-14-33-23)26(16,4)22(17)20(30)12-25(18,27)3/h11,17-18,20,22,30H,5-10,12-14H2,1-4H3/t17-,18-,20-,22+,25-,26-,27+/m0/s1
InChIKeyYMJIMYZIMGQMAU-CXUOEJICSA-N
MW472.58 g/mol
LogP3.84
Rot. Bonds5

About [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate

[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate (PubChem CID 18631734) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
PubChem CID18631734
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
SMILESCCC[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C5=C(OCO5)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H36O7/c1-5-9-27(21(31)13-32-15(2)28)10-8-18-17-7-6-16-11-19(29)23-24(34-14-33-23)26(16,4)22(17)20(30)12-25(18,27)3/h11,17-18,20,22,30H,5-10,12-14H2,1-4H3/t17-,18-,20-,22+,25-,26-,27+/m0/s1
InChIKeyYMJIMYZIMGQMAU-CXUOEJICSA-N
XLogP3.84
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-5-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
CID 67721871
[2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99574096
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[2-(2-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 6431721
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57304214
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate (CID 18631734) is [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate is CCC[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C5=C(OCO5)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate?
The InChIKey is YMJIMYZIMGQMAU-CXUOEJICSA-N. The full InChI is InChI=1S/C27H36O7/c1-5-9-27(21(31)13-32-15(2)28)10-8-18-17-7-6-16-11-19(29)23-24(34-14-33-23)26(16,4)22(17)20(30)12-25(18,27)3/h11,17-18,20,22,30H,5-10,12-14H2,1-4H3/t17-,18-,20-,22+,25-,26-,27+/m0/s1.
What are the key properties of [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate?
[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate has a molecular weight of 472.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-17-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 18631734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).