ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate

C32H57NO6Si — CID 174103784

IUPACethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COCC)CC[C@]4(CO[Si](C)(C)C(C)(C)C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H57NO6Si/c1-9-37-20-30(35)17-18-31(21-39-40(7,8)28(3,4)5)22(19-30)11-12-23-24-14-16-32(36,26(33)27(34)38-10-2)29(24,6)15-13-25(23)31/h22-25,33,35-36H,9-21H2,1-8H3/b33-26+/t22-,23+,24+,25+,29+,30-,31-,32?/m1/s1
InChIKeyGOBGUBCPMXJPKV-IPTLEVBJSA-N
MW579.90 g/mol
LogP6.11
Rot. Bonds9

About ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate

ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate (PubChem CID 174103784) has the molecular formula C32H57NO6Si and a molecular weight of 579.90 g/mol. Its IUPAC name is ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate
PubChem CID174103784
Molecular FormulaC32H57NO6Si
Molecular Weight579.90 g/mol
Exact Mass579.40
IUPAC Nameethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COCC)CC[C@]4(CO[Si](C)(C)C(C)(C)C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H57NO6Si/c1-9-37-20-30(35)17-18-31(21-39-40(7,8)28(3,4)5)22(19-30)11-12-23-24-14-16-32(36,26(33)27(34)38-10-2)29(24,6)15-13-25(23)31/h22-25,33,35-36H,9-21H2,1-8H3/b33-26+/t22-,23+,24+,25+,29+,30-,31-,32?/m1/s1
InChIKeyGOBGUBCPMXJPKV-IPTLEVBJSA-N
XLogP6.11
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.90
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate?
The IUPAC name of ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate (CID 174103784) is ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)C1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COCC)CC[C@]4(CO[Si](C)(C)C(C)(C)C)[C@H]3CC[C@@]21C.
What is the InChIKey of ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate?
The InChIKey is GOBGUBCPMXJPKV-IPTLEVBJSA-N. The full InChI is InChI=1S/C32H57NO6Si/c1-9-37-20-30(35)17-18-31(21-39-40(7,8)28(3,4)5)22(19-30)11-12-23-24-14-16-32(36,26(33)27(34)38-10-2)29(24,6)15-13-25(23)31/h22-25,33,35-36H,9-21H2,1-8H3/b33-26+/t22-,23+,24+,25+,29+,30-,31-,32?/m1/s1.
What are the key properties of ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate?
ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate has a molecular weight of 579.90 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5R,8R,9S,10R,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(ethoxymethyl)-3,17-dihydroxy-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-iminoacetate is sourced from PubChem (CID 174103784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).