2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate

C24H34NO5- — CID 11873279

IUPAC2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
SMILESCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C24H35NO5/c1-4-22(28)30-20-8-7-18-17-6-5-15-13-16(25-29-14-21(26)27)9-11-23(15,2)19(17)10-12-24(18,20)3/h13,17-20H,4-12,14H2,1-3H3,(H,26,27)/p-1/t17-,18+,19-,20-,23+,24+/m1/s1
InChIKeyZXQPFGVRKHFTFV-XLYFVYOPSA-M
MW416.54 g/mol
LogP3.39
Rot. Bonds5

About 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate

2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate (PubChem CID 11873279) has the molecular formula C24H34NO5- and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate.

Molecular Properties

Compound Name2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
PubChem CID11873279
Molecular FormulaC24H34NO5-
Molecular Weight416.54 g/mol
Exact Mass416.24
IUPAC Name2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
SMILESCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C24H35NO5/c1-4-22(28)30-20-8-7-18-17-6-5-15-13-16(25-29-14-21(26)27)9-11-23(15,2)19(17)10-12-24(18,20)3/h13,17-20H,4-12,14H2,1-3H3,(H,26,27)/p-1/t17-,18+,19-,20-,23+,24+/m1/s1
InChIKeyZXQPFGVRKHFTFV-XLYFVYOPSA-M
XLogP3.39
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate with MolForge

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Related Compounds

2-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873285
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
methyl 3-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoate
CID 10960993
sodium 2-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172854426
2-[[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11890417
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124899203
2-[[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873300
[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate
CID 92956708

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?
The IUPAC name of 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate (CID 11873279) is 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate.
What is the SMILES notation for 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?
The canonical SMILES for 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate is CCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?
The InChIKey is ZXQPFGVRKHFTFV-XLYFVYOPSA-M. The full InChI is InChI=1S/C24H35NO5/c1-4-22(28)30-20-8-7-18-17-6-5-15-13-16(25-29-14-21(26)27)9-11-23(15,2)19(17)10-12-24(18,20)3/h13,17-20H,4-12,14H2,1-3H3,(H,26,27)/p-1/t17-,18+,19-,20-,23+,24+/m1/s1.
What are the key properties of 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate?
2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate has a molecular weight of 416.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate is sourced from PubChem (CID 11873279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).