[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H34O3 — CID 11749029

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]2(CC)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C24H34O3/c1-5-23-13-12-20-19-9-7-6-8-18(19)10-11-21(20)22(23)14-15(2)24(23,16(3)25)27-17(4)26/h8,19-22H,2,5-7,9-14H2,1,3-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
InChIKeyNQYDYBYXVXGRKC-ZUYVPRDGSA-N
MW370.53 g/mol
LogP5.40
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 11749029) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID11749029
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]2(CC)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C24H34O3/c1-5-23-13-12-20-19-9-7-6-8-18(19)10-11-21(20)22(23)14-15(2)24(23,16(3)25)27-17(4)26/h8,19-22H,2,5-7,9-14H2,1,3-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
InChIKeyNQYDYBYXVXGRKC-ZUYVPRDGSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 11749029) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is C=C1C[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]2(CC)[C@@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is NQYDYBYXVXGRKC-ZUYVPRDGSA-N. The full InChI is InChI=1S/C24H34O3/c1-5-23-13-12-20-19-9-7-6-8-18(19)10-11-21(20)22(23)14-15(2)24(23,16(3)25)27-17(4)26/h8,19-22H,2,5-7,9-14H2,1,3-4H3/t19-,20+,21+,22-,23-,24-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 370.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 11749029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).