ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate

C26H40N4O4 — CID 167407585

IUPACethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])C1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(O)(C(CC)=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40N4O4/c1-5-20(29-27)25(32)14-13-23(3)16(15-25)7-8-17-18(23)9-11-24(4)19(17)10-12-26(24,33)21(30-28)22(31)34-6-2/h16-19,32-33H,5-15H2,1-4H3/t16-,17+,18-,19-,23-,24-,25?,26?/m0/s1
InChIKeyHLSPDMTVLXRXPU-LYNOHOORSA-N
MW472.63 g/mol
LogP3.81
Rot. Bonds5

About ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate

ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate (PubChem CID 167407585) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
PubChem CID167407585
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Nameethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])C1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(O)(C(CC)=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40N4O4/c1-5-20(29-27)25(32)14-13-23(3)16(15-25)7-8-17-18(23)9-11-24(4)19(17)10-12-26(24,33)21(30-28)22(31)34-6-2/h16-19,32-33H,5-15H2,1-4H3/t16-,17+,18-,19-,23-,24-,25?,26?/m0/s1
InChIKeyHLSPDMTVLXRXPU-LYNOHOORSA-N
XLogP3.81
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate with MolForge

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Related Compounds

[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
1-[(3S,5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2754122
ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate
CID 155751323
ethyl 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-diazoacetate
CID 102201710
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone
CID 87631951
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
(10S,13S)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3,17-triol
CID 156721625
2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 169153738
tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 67626765
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol
CID 152763644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate?
The IUPAC name of ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate (CID 167407585) is ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate is CCOC(=O)C(=[N+]=[N-])C1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(O)(C(CC)=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate?
The InChIKey is HLSPDMTVLXRXPU-LYNOHOORSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-5-20(29-27)25(32)14-13-23(3)16(15-25)7-8-17-18(23)9-11-24(4)19(17)10-12-26(24,33)21(30-28)22(31)34-6-2/h16-19,32-33H,5-15H2,1-4H3/t16-,17+,18-,19-,23-,24-,25?,26?/m0/s1.
What are the key properties of ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate?
ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate has a molecular weight of 472.63 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate is sourced from PubChem (CID 167407585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).