(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C65H86N8O15 — CID 157434013

IUPAC(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)[C@@H]1CC(=O)C(CO)(CO)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](CC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)O)nc3c2)COC(C)(C)OC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C34H46N4O8.C31H40N4O7/c1-20(2)25(30(41)35-21(3)31(42)38-15-7-8-27(37-38)32(43)44)17-29(40)34(18-45-33(5,6)46-19-34)14-13-23-9-10-24-11-12-26(22(4)39)36-28(24)16-23;1-18(2)23-15-27(38)31(16-36,17-37)12-11-21-7-8-22-9-10-24(33-26(22)14-21)20(4)42-30(41)25-6-5-13-35(34-25)29(40)19(3)32-28(23)39/h9-14,16,20-22,25,27,37,39H,7-8,15,17-19H2,1-6H3,(H,35,41)(H,43,44);7-12,14,18-20,23,25,34,36-37H,5-6,13,15-17H2,1-4H3,(H,32,39)/b14-13+;12-11+/t21-,22+,25-,27-;19-,20+,23-,25-/m00/s1
InChIKeyBQWMERHHZRCNDE-PEZHAWGDSA-N
MW1219.44 g/mol
LogP5.46
Rot. Bonds14

About (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 157434013) has the molecular formula C65H86N8O15 and a molecular weight of 1219.44 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID157434013
Molecular FormulaC65H86N8O15
Molecular Weight1219.44 g/mol
Exact Mass1218.62
IUPAC Name(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)[C@@H]1CC(=O)C(CO)(CO)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](CC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)O)nc3c2)COC(C)(C)OC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C34H46N4O8.C31H40N4O7/c1-20(2)25(30(41)35-21(3)31(42)38-15-7-8-27(37-38)32(43)44)17-29(40)34(18-45-33(5,6)46-19-34)14-13-23-9-10-24-11-12-26(22(4)39)36-28(24)16-23;1-18(2)23-15-27(38)31(16-36,17-37)12-11-21-7-8-22-9-10-24(33-26(22)14-21)20(4)42-30(41)25-6-5-13-35(34-25)29(40)19(3)32-28(23)39/h9-14,16,20-22,25,27,37,39H,7-8,15,17-19H2,1-6H3,(H,35,41)(H,43,44);7-12,14,18-20,23,25,34,36-37H,5-6,13,15-17H2,1-4H3,(H,32,39)/b14-13+;12-11+/t21-,22+,25-,27-;19-,20+,23-,25-/m00/s1
InChIKeyBQWMERHHZRCNDE-PEZHAWGDSA-N
XLogP5.46
TPSA325.55 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001219.44
LogP ≤ 55.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 157434013) is (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)[C@@H]1CC(=O)C(CO)(CO)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](CC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)O)nc3c2)COC(C)(C)OC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.
What is the InChIKey of (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is BQWMERHHZRCNDE-PEZHAWGDSA-N. The full InChI is InChI=1S/C34H46N4O8.C31H40N4O7/c1-20(2)25(30(41)35-21(3)31(42)38-15-7-8-27(37-38)32(43)44)17-29(40)34(18-45-33(5,6)46-19-34)14-13-23-9-10-24-11-12-26(22(4)39)36-28(24)16-23;1-18(2)23-15-27(38)31(16-36,17-37)12-11-21-7-8-22-9-10-24(33-26(22)14-21)20(4)42-30(41)25-6-5-13-35(34-25)29(40)19(3)32-28(23)39/h9-14,16,20-22,25,27,37,39H,7-8,15,17-19H2,1-6H3,(H,35,41)(H,43,44);7-12,14,18-20,23,25,34,36-37H,5-6,13,15-17H2,1-4H3,(H,32,39)/b14-13+;12-11+/t21-,22+,25-,27-;19-,20+,23-,25-/m00/s1.
What are the key properties of (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 1219.44 g/mol, XLogP of 5.46, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(3S)-1-[(2S)-2-[[(2S)-4-[5-[(E)-2-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 157434013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).