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

C24H34O5 — CID 56984969

IUPAC[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C=C2CC(=O)CC(C)[C@]2(C)[C@@H]2CC[C@]3(C)C(OC(C)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C24H34O5/c1-13-10-17(27)11-16-12-20(28-14(2)25)22-18-6-7-21(29-15(3)26)23(18,4)9-8-19(22)24(13,16)5/h12-13,18-22H,6-11H2,1-5H3/t13?,18-,19+,20?,21?,22-,23-,24-/m0/s1
InChIKeyBMTUQBPTSNNXCM-IBDUHMGPSA-N
MW402.53 g/mol
LogP4.24
Rot. Bonds2

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

[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 56984969) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID56984969
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C=C2CC(=O)CC(C)[C@]2(C)[C@@H]2CC[C@]3(C)C(OC(C)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C24H34O5/c1-13-10-17(27)11-16-12-20(28-14(2)25)22-18-6-7-21(29-15(3)26)23(18,4)9-8-19(22)24(13,16)5/h12-13,18-22H,6-11H2,1-5H3/t13?,18-,19+,20?,21?,22-,23-,24-/m0/s1
InChIKeyBMTUQBPTSNNXCM-IBDUHMGPSA-N
XLogP4.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 56984969) is [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1C=C2CC(=O)CC(C)[C@]2(C)[C@@H]2CC[C@]3(C)C(OC(C)=O)CC[C@H]3[C@H]12.
What is the InChIKey of [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is BMTUQBPTSNNXCM-IBDUHMGPSA-N. The full InChI is InChI=1S/C24H34O5/c1-13-10-17(27)11-16-12-20(28-14(2)25)22-18-6-7-21(29-15(3)26)23(18,4)9-8-19(22)24(13,16)5/h12-13,18-22H,6-11H2,1-5H3/t13?,18-,19+,20?,21?,22-,23-,24-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 56984969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).