methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate

C26H37NO5 — CID 71580416

IUPACmethyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H37NO5/c1-16(28)32-19-9-11-25(2)17(13-19)5-7-20-21-8-6-18(26(21,3)12-10-22(20)25)14-23(29)27-15-24(30)31-4/h5,14,19-22H,6-13,15H2,1-4H3,(H,27,29)/b18-14+/t19-,20-,21-,22-,25-,26+/m0/s1
InChIKeyPRQKQXRRLPMRKV-UFHUOUAZSA-N
MW443.58 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate

methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate (PubChem CID 71580416) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate
PubChem CID71580416
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Namemethyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H37NO5/c1-16(28)32-19-9-11-25(2)17(13-19)5-7-20-21-8-6-18(26(21,3)12-10-22(20)25)14-23(29)27-15-24(30)31-4/h5,14,19-22H,6-13,15H2,1-4H3,(H,27,29)/b18-14+/t19-,20-,21-,22-,25-,26+/m0/s1
InChIKeyPRQKQXRRLPMRKV-UFHUOUAZSA-N
XLogP4.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate with MolForge

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Related Compounds

[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5151149
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(3S,8R,9S,10R,13S,14S)-17-(2-hydroxyethylimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 3033759
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate (CID 71580416) is methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate is COC(=O)CNC(=O)/C=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate?
The InChIKey is PRQKQXRRLPMRKV-UFHUOUAZSA-N. The full InChI is InChI=1S/C26H37NO5/c1-16(28)32-19-9-11-25(2)17(13-19)5-7-20-21-8-6-18(26(21,3)12-10-22(20)25)14-23(29)27-15-24(30)31-4/h5,14,19-22H,6-13,15H2,1-4H3,(H,27,29)/b18-14+/t19-,20-,21-,22-,25-,26+/m0/s1.
What are the key properties of methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate?
methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate has a molecular weight of 443.58 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate is sourced from PubChem (CID 71580416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).