[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate

C23H29NO3 — CID 88814588

IUPAC[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate
SMILESC#C[C@]1(O)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/C23H29NO3/c1-4-22-12-10-19-18-9-7-17(24-27-15(3)25)14-16(18)6-8-20(19)21(22)11-13-23(22,26)5-2/h2,11,13-14,18-21,26H,4,6-10,12H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyZCEMZXJVGHGONZ-NMYWJIRASA-N
MW367.49 g/mol
LogP4.01
Rot. Bonds2

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

[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate (PubChem CID 88814588) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate
PubChem CID88814588
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate
SMILESC#C[C@]1(O)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/C23H29NO3/c1-4-22-12-10-19-18-9-7-17(24-27-15(3)25)14-16(18)6-8-20(19)21(22)11-13-23(22,26)5-2/h2,11,13-14,18-21,26H,4,6-10,12H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyZCEMZXJVGHGONZ-NMYWJIRASA-N
XLogP4.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate with MolForge

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Related Compounds

[(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
acetic acid;(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 87095650
(8S,9S,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 129317582
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 88641931
(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102227066
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-(hydroxymethylidene)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 140647116
[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 88812083
(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 101115423

Frequently Asked Questions

What is the IUPAC name of [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate (CID 88814588) is [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate is C#C[C@]1(O)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 [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate?
The InChIKey is ZCEMZXJVGHGONZ-NMYWJIRASA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-22-12-10-19-18-9-7-17(24-27-15(3)25)14-16(18)6-8-20(19)21(22)11-13-23(22,26)5-2/h2,11,13-14,18-21,26H,4,6-10,12H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate?
[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate has a molecular weight of 367.49 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate is sourced from PubChem (CID 88814588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).