[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate

C25H34O7 — CID 124916819

IUPAC[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H34O7/c1-14(26)31-13-21(30)25(32-15(2)27)10-9-23(3)16(12-25)11-19(28)22-17-5-6-20(29)24(17,4)8-7-18(22)23/h16-18,22H,5-13H2,1-4H3/t16-,17-,18+,22+,23-,24-,25-/m0/s1
InChIKeyTXXOLQKCLTZALX-ZREJNZRDSA-N
MW446.54 g/mol
LogP3.21
Rot. Bonds4

About [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate

[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate (PubChem CID 124916819) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
PubChem CID124916819
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H34O7/c1-14(26)31-13-21(30)25(32-15(2)27)10-9-23(3)16(12-25)11-19(28)22-17-5-6-20(29)24(17,4)8-7-18(22)23/h16-18,22H,5-13H2,1-4H3/t16-,17-,18+,22+,23-,24-,25-/m0/s1
InChIKeyTXXOLQKCLTZALX-ZREJNZRDSA-N
XLogP3.21
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[(3R,5R,8S,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163029825
[2-[(3S,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 71620659
[2-[(3R,5R,8R,9S,10S,13R,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 11868090
[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 124768962
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 123864114
(3S,5R,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 124916514
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 99566455
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate (CID 124916819) is [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
The InChIKey is TXXOLQKCLTZALX-ZREJNZRDSA-N. The full InChI is InChI=1S/C25H34O7/c1-14(26)31-13-21(30)25(32-15(2)27)10-9-23(3)16(12-25)11-19(28)22-17-5-6-20(29)24(17,4)8-7-18(22)23/h16-18,22H,5-13H2,1-4H3/t16-,17-,18+,22+,23-,24-,25-/m0/s1.
What are the key properties of [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate has a molecular weight of 446.54 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 124916819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).