[(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate

C27H35NO4 — CID 88813828

IUPAC[(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESC#C[C@]1(OC(=O)CCC)C=C[C@H]2[C@@H]3CCC4=C/C(=N/OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C27H35NO4/c1-5-8-25(30)31-27(7-3)16-14-24-23-11-9-19-17-20(28-32-18(4)29)10-12-21(19)22(23)13-15-26(24,27)6-2/h3,14,16-17,21-24H,5-6,8-13,15H2,1-2,4H3/b28-20+/t21-,22+,23+,24-,26-,27-/m0/s1
InChIKeyNGFNDBYXJCVYCG-LICSWBFFSA-N
MW437.58 g/mol
LogP5.36
Rot. Bonds5

About [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 88813828) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID88813828
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name[(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESC#C[C@]1(OC(=O)CCC)C=C[C@H]2[C@@H]3CCC4=C/C(=N/OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C27H35NO4/c1-5-8-25(30)31-27(7-3)16-14-24-23-11-9-19-17-20(28-32-18(4)29)10-12-21(19)22(23)13-15-26(24,27)6-2/h3,14,16-17,21-24H,5-6,8-13,15H2,1-2,4H3/b28-20+/t21-,22+,23+,24-,26-,27-/m0/s1
InChIKeyNGFNDBYXJCVYCG-LICSWBFFSA-N
XLogP5.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 88813828) is [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is C#C[C@]1(OC(=O)CCC)C=C[C@H]2[C@@H]3CCC4=C/C(=N/OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21CC.
What is the InChIKey of [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is NGFNDBYXJCVYCG-LICSWBFFSA-N. The full InChI is InChI=1S/C27H35NO4/c1-5-8-25(30)31-27(7-3)16-14-24-23-11-9-19-17-20(28-32-18(4)29)10-12-21(19)22(23)13-15-26(24,27)6-2/h3,14,16-17,21-24H,5-6,8-13,15H2,1-2,4H3/b28-20+/t21-,22+,23+,24-,26-,27-/m0/s1.
What are the key properties of [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 437.58 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-13-ethyl-17-ethynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 88813828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).