ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate

C56H64N2O12 — CID 71559410

IUPACethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2c(-c2c3c4cc(OC)c(OC)cc4c4cc(OC)c(OC)cc4c3c(C(=O)OCC)n2C[C@@H](C)CC)n1C[C@@H](C)CC
InChIInChI=1S/C56H64N2O12/c1-15-29(5)27-57-51(47-35-23-43(65-11)39(61-7)19-31(35)33-21-41(63-9)45(67-13)25-37(33)49(47)53(57)55(59)69-17-3)52-48-36-24-44(66-12)40(62-8)20-32(36)34-22-42(64-10)46(68-14)26-38(34)50(48)54(56(60)70-18-4)58(52)28-30(6)16-2/h19-26,29-30H,15-18,27-28H2,1-14H3/t29-,30-/m0/s1
InChIKeyWAVIDRYVIBEHGK-KYJUHHDHSA-N
MW957.13 g/mol
LogP12.39
Rot. Bonds19

About ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate

ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate (PubChem CID 71559410) has the molecular formula C56H64N2O12 and a molecular weight of 957.13 g/mol. Its IUPAC name is ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate
PubChem CID71559410
Molecular FormulaC56H64N2O12
Molecular Weight957.13 g/mol
Exact Mass956.45
IUPAC Nameethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2c(-c2c3c4cc(OC)c(OC)cc4c4cc(OC)c(OC)cc4c3c(C(=O)OCC)n2C[C@@H](C)CC)n1C[C@@H](C)CC
InChIInChI=1S/C56H64N2O12/c1-15-29(5)27-57-51(47-35-23-43(65-11)39(61-7)19-31(35)33-21-41(63-9)45(67-13)25-37(33)49(47)53(57)55(59)69-17-3)52-48-36-24-44(66-12)40(62-8)20-32(36)34-22-42(64-10)46(68-14)26-38(34)50(48)54(56(60)70-18-4)58(52)28-30(6)16-2/h19-26,29-30H,15-18,27-28H2,1-14H3/t29-,30-/m0/s1
InChIKeyWAVIDRYVIBEHGK-KYJUHHDHSA-N
XLogP12.39
TPSA136.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.13
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate (CID 71559410) is ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate is CCOC(=O)c1c2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2c(-c2c3c4cc(OC)c(OC)cc4c4cc(OC)c(OC)cc4c3c(C(=O)OCC)n2C[C@@H](C)CC)n1C[C@@H](C)CC.
What is the InChIKey of ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate?
The InChIKey is WAVIDRYVIBEHGK-KYJUHHDHSA-N. The full InChI is InChI=1S/C56H64N2O12/c1-15-29(5)27-57-51(47-35-23-43(65-11)39(61-7)19-31(35)33-21-41(63-9)45(67-13)25-37(33)49(47)53(57)55(59)69-17-3)52-48-36-24-44(66-12)40(62-8)20-32(36)34-22-42(64-10)46(68-14)26-38(34)50(48)54(56(60)70-18-4)58(52)28-30(6)16-2/h19-26,29-30H,15-18,27-28H2,1-14H3/t29-,30-/m0/s1.
What are the key properties of ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate?
ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate has a molecular weight of 957.13 g/mol, XLogP of 12.39, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-ethoxycarbonyl-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrol-1-yl]-5,6,9,10-tetramethoxy-2-[(2S)-2-methylbutyl]phenanthro[9,10-c]pyrrole-3-carboxylate is sourced from PubChem (CID 71559410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).