methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

C46H61N2O10+ — CID 44657511

About methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 44657511) has the molecular formula C46H61N2O10+ and a molecular weight of 802.00 g/mol. Its IUPAC name is methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
• PubChem CID: 44657511
• Molecular Formula: C46H61N2O10+
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.43
• IUPAC Name: methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
• SMILES: CC[C@H]1C2CC3C4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)[N+]3(CC(=O)O[C@H]2CCC3(C(=O)OC)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)[C@@H]1O
• InChI: InChI=1S/C46H61N2O10/c1-5-26-27-19-33-38-44(31-8-6-7-9-32(31)47(38)3)21-34(37(27)39(44)51)48(33,40(26)52)22-36(50)58-25-10-16-45(41(53)56-4)29-11-14-42(2)28(24-18-35(49)57-23-24)13-17-46(42,55)30(29)12-15-43(45,54)20-25/h6-9,18,25-30,33-34,37-40,51-52,54-55H,5,10-17,19-23H2,1-4H3/q+1/t25-,26-,27?,28+,29?,30?,33?,34-,37?,38?,39?,40+,42?,43-,44+,45?,46-,48?/m0/s1
• InChIKey: VTRDANCBYRZCRZ-CYGAYHSHSA-N
• XLogP: 3.51
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

The IUPAC name of methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate (CID 44657511) is methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate.

What is the SMILES notation for methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

The canonical SMILES for methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate is CC[C@H]1C2CC3C4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)[N+]3(CC(=O)O[C@H]2CCC3(C(=O)OC)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)[C@@H]1O.

What is the InChIKey of methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

The InChIKey is VTRDANCBYRZCRZ-CYGAYHSHSA-N. The full InChI is InChI=1S/C46H61N2O10/c1-5-26-27-19-33-38-44(31-8-6-7-9-32(31)47(38)3)21-34(37(27)39(44)51)48(33,40(26)52)22-36(50)58-25-10-16-45(41(53)56-4)29-11-14-42(2)28(24-18-35(49)57-23-24)13-17-46(42,55)30(29)12-15-43(45,54)20-25/h6-9,18,25-30,33-34,37-40,51-52,54-55H,5,10-17,19-23H2,1-4H3/q+1/t25-,26-,27?,28+,29?,30?,33?,34-,37?,38?,39?,40+,42?,43-,44+,45?,46-,48?/m0/s1.

What are the key properties of methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 802.00 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S,14S,17R)-3-[2-[(1R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetyl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 44657511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).