(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C49H77N9O12 — CID 126732325

IUPAC(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCCCCNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C49H77N9O12/c1-5-6-7-8-9-10-11-14-22-53-23-20-39(62)55-34(15-12-13-21-50)48(68)58(4)41-31-17-19-37(69-49-40(51)43(64)42(63)38(27-59)70-49)33(26-31)32-24-30(16-18-36(32)61)25-35(45(65)54-28(2)29(3)60)56-47(67)44(52)57-46(41)66/h16-19,24,26,28,34-35,38,40-44,49,53,59,61,63-64H,5-15,20-23,25,27,50-52H2,1-4H3,(H,54,65)(H,55,62)(H,56,67)(H,57,66)/t28-,34-,35-,38+,40+,41-,42+,43+,44+,49?/m0/s1
InChIKeyGWIDOWGWHFBVEP-UEHABWKDSA-N
MW984.21 g/mol
LogP-0.03
Rot. Bonds25

About (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 126732325) has the molecular formula C49H77N9O12 and a molecular weight of 984.21 g/mol. Its IUPAC name is (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID126732325
Molecular FormulaC49H77N9O12
Molecular Weight984.21 g/mol
Exact Mass983.57
IUPAC Name(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCCCCNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C49H77N9O12/c1-5-6-7-8-9-10-11-14-22-53-23-20-39(62)55-34(15-12-13-21-50)48(68)58(4)41-31-17-19-37(69-49-40(51)43(64)42(63)38(27-59)70-49)33(26-31)32-24-30(16-18-36(32)61)25-35(45(65)54-28(2)29(3)60)56-47(67)44(52)57-46(41)66/h16-19,24,26,28,34-35,38,40-44,49,53,59,61,63-64H,5-15,20-23,25,27,50-52H2,1-4H3,(H,54,65)(H,55,62)(H,56,67)(H,57,66)/t28-,34-,35-,38+,40+,41-,42+,43+,44+,49?/m0/s1
InChIKeyGWIDOWGWHFBVEP-UEHABWKDSA-N
XLogP-0.03
TPSA343.25 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 126732325) is (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCCCCNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is GWIDOWGWHFBVEP-UEHABWKDSA-N. The full InChI is InChI=1S/C49H77N9O12/c1-5-6-7-8-9-10-11-14-22-53-23-20-39(62)55-34(15-12-13-21-50)48(68)58(4)41-31-17-19-37(69-49-40(51)43(64)42(63)38(27-59)70-49)33(26-31)32-24-30(16-18-36(32)61)25-35(45(65)54-28(2)29(3)60)56-47(67)44(52)57-46(41)66/h16-19,24,26,28,34-35,38,40-44,49,53,59,61,63-64H,5-15,20-23,25,27,50-52H2,1-4H3,(H,54,65)(H,55,62)(H,56,67)(H,57,66)/t28-,34-,35-,38+,40+,41-,42+,43+,44+,49?/m0/s1.
What are the key properties of (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 984.21 g/mol, XLogP of -0.03, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,14S)-11-amino-14-[[(2S)-6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-18-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 126732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).