diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate

C27H37NO6 — CID 101198712

IUPACdiethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN[C@H]1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@@H]1O)C(=O)OCC
InChIInChI=1S/C27H37NO6/c1-5-33-25(30)21(26(31)34-6-2)15-28-23-14-22-20-9-7-16-13-17(32-4)8-10-18(16)19(20)11-12-27(22,3)24(23)29/h8,10,13,15,19-20,22-24,28-29H,5-7,9,11-12,14H2,1-4H3/t19-,20-,22+,23+,24-,27+/m1/s1
InChIKeyFUSYYYFKIKDNMZ-PFTZVIFUSA-N
MW471.59 g/mol
LogP3.49
Rot. Bonds7

About diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate

diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate (PubChem CID 101198712) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate
PubChem CID101198712
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Namediethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN[C@H]1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@@H]1O)C(=O)OCC
InChIInChI=1S/C27H37NO6/c1-5-33-25(30)21(26(31)34-6-2)15-28-23-14-22-20-9-7-16-13-17(32-4)8-10-18(16)19(20)11-12-27(22,3)24(23)29/h8,10,13,15,19-20,22-24,28-29H,5-7,9,11-12,14H2,1-4H3/t19-,20-,22+,23+,24-,27+/m1/s1
InChIKeyFUSYYYFKIKDNMZ-PFTZVIFUSA-N
XLogP3.49
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate with MolForge

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Related Compounds

(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8R,9S,13S,14S,16S,17S)-16-(cyclopenta-2,4-dien-1-ylmethylamino)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 102124391
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191
ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
CID 15340500
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
[3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate
CID 77396005

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate (CID 101198712) is diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CN[C@H]1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@@H]1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate?
The InChIKey is FUSYYYFKIKDNMZ-PFTZVIFUSA-N. The full InChI is InChI=1S/C27H37NO6/c1-5-33-25(30)21(26(31)34-6-2)15-28-23-14-22-20-9-7-16-13-17(32-4)8-10-18(16)19(20)11-12-27(22,3)24(23)29/h8,10,13,15,19-20,22-24,28-29H,5-7,9,11-12,14H2,1-4H3/t19-,20-,22+,23+,24-,27+/m1/s1.
What are the key properties of diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate?
diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate has a molecular weight of 471.59 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 101198712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).