[(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate

C31H44O5 — CID 5364063

IUPAC[(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1=CC2=CCC3C(CCC4(C)/C(=C(\C)C5CCC(C)CO5)C(OC(C)=O)CC34)C2(C)CC1
InChIInChI=1S/C31H44O5/c1-18-7-10-27(34-17-18)19(2)29-28(36-21(4)33)16-26-24-9-8-22-15-23(35-20(3)32)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,15,18,24-28H,7,9-14,16-17H2,1-6H3/b29-19+
InChIKeyZBDDUBLHOSRQSB-VUTHCHCSSA-N
MW496.69 g/mol
LogP6.68
Rot. Bonds3

About [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate

[(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 5364063) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID5364063
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name[(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1=CC2=CCC3C(CCC4(C)/C(=C(\C)C5CCC(C)CO5)C(OC(C)=O)CC34)C2(C)CC1
InChIInChI=1S/C31H44O5/c1-18-7-10-27(34-17-18)19(2)29-28(36-21(4)33)16-26-24-9-8-22-15-23(35-20(3)32)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,15,18,24-28H,7,9-14,16-17H2,1-6H3/b29-19+
InChIKeyZBDDUBLHOSRQSB-VUTHCHCSSA-N
XLogP6.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 5364063) is [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1=CC2=CCC3C(CCC4(C)/C(=C(\C)C5CCC(C)CO5)C(OC(C)=O)CC34)C2(C)CC1.
What is the InChIKey of [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is ZBDDUBLHOSRQSB-VUTHCHCSSA-N. The full InChI is InChI=1S/C31H44O5/c1-18-7-10-27(34-17-18)19(2)29-28(36-21(4)33)16-26-24-9-8-22-15-23(35-20(3)32)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,15,18,24-28H,7,9-14,16-17H2,1-6H3/b29-19+.
What are the key properties of [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 496.69 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(17Z)-3-acetyloxy-10,13-dimethyl-17-[1-(5-methyloxan-2-yl)ethylidene]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 5364063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).