[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

C27H36O7 — CID 67721871

IUPAC[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
SMILESCCCC1OC2=C(O1)[C@@]1(C)C(=CC2=O)CC[C@@H]2[C@@H]1[C@@H](O)C[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@@H]21
InChIInChI=1S/C27H36O7/c1-5-6-22-33-24-19(29)11-15-7-8-16-17-9-10-18(21(31)13-32-14(2)28)26(17,3)12-20(30)23(16)27(15,4)25(24)34-22/h11,16-18,20,22-23,30H,5-10,12-13H2,1-4H3/t16-,17-,18+,20-,22?,23+,26-,27-/m0/s1
InChIKeySPWKZPGXXVLMIA-ZSBIIEDSSA-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-5-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-5-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 67721871) 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-5-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-5-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
PubChem CID67721871
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-5-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
SMILESCCCC1OC2=C(O1)[C@@]1(C)C(=CC2=O)CC[C@@H]2[C@@H]1[C@@H](O)C[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@@H]21
InChIInChI=1S/C27H36O7/c1-5-6-22-33-24-19(29)11-15-7-8-16-17-9-10-18(21(31)13-32-14(2)28)26(17,3)12-20(30)23(16)27(15,4)25(24)34-22/h11,16-18,20,22-23,30H,5-10,12-13H2,1-4H3/t16-,17-,18+,20-,22?,23+,26-,27-/m0/s1
InChIKeySPWKZPGXXVLMIA-ZSBIIEDSSA-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-5-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

O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate
CID 91507757
[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate
CID 90786910
[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
CID 57095900
[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
CID 56617287
[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
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(2-oxoethoxy)acetate
CID 144698507
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate
CID 145477354
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926
[2-[(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-16-(iodomethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18595370
1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC1OC2=C(O1)[C@@]1(C)C(=CC2=O)CC[C@@H]2[C@@H]1[C@@H](O)C[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@@H]21.
What is the InChIKey of [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?
The InChIKey is SPWKZPGXXVLMIA-ZSBIIEDSSA-N. The full InChI is InChI=1S/C27H36O7/c1-5-6-22-33-24-19(29)11-15-7-8-16-17-9-10-18(21(31)13-32-14(2)28)26(17,3)12-20(30)23(16)27(15,4)25(24)34-22/h11,16-18,20,22-23,30H,5-10,12-13H2,1-4H3/t16-,17-,18+,20-,22?,23+,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-5-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-5-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-5-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 67721871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).