48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone

C52H64N12O12 — CID 25127521

IUPAC48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone
SMILESO=C1NCCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc1c3O)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C52H64N12O12/c65-41-33-5-1-6-34(41)46(70)54-14-22-62-24-16-56-48(72)36-8-2-7-35(42(36)66)47(71)55-15-23-61(21-13-53-45(33)69)29-31-63-25-17-57-49(73)37-9-3-10-38(43(37)67)50(74)58-18-26-64(32-30-62)28-20-60-52(76)40-12-4-11-39(44(40)68)51(75)59-19-27-63/h1-12,65-68H,13-32H2,(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)
InChIKeyBFHZCYHQVUGLBY-UHFFFAOYSA-N
MW1049.16 g/mol
LogP-1.30
Rot. Bonds

About 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone

48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone (PubChem CID 25127521) has the molecular formula C52H64N12O12 and a molecular weight of 1049.16 g/mol. Its IUPAC name is 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone.

Molecular Properties

Compound Name48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone
PubChem CID25127521
Molecular FormulaC52H64N12O12
Molecular Weight1049.16 g/mol
Exact Mass1048.48
IUPAC Name48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone
SMILESO=C1NCCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc1c3O)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C52H64N12O12/c65-41-33-5-1-6-34(41)46(70)54-14-22-62-24-16-56-48(72)36-8-2-7-35(42(36)66)47(71)55-15-23-61(21-13-53-45(33)69)29-31-63-25-17-57-49(73)37-9-3-10-38(43(37)67)50(74)58-18-26-64(32-30-62)28-20-60-52(76)40-12-4-11-39(44(40)68)51(75)59-19-27-63/h1-12,65-68H,13-32H2,(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)
InChIKeyBFHZCYHQVUGLBY-UHFFFAOYSA-N
XLogP-1.30
TPSA326.68 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.16
LogP ≤ 5-1.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
The IUPAC name of 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone (CID 25127521) is 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone.
What is the SMILES notation for 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
The canonical SMILES for 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone is O=C1NCCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc1c3O)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.
What is the InChIKey of 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
The InChIKey is BFHZCYHQVUGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N12O12/c65-41-33-5-1-6-34(41)46(70)54-14-22-62-24-16-56-48(72)36-8-2-7-35(42(36)66)47(71)55-15-23-61(21-13-53-45(33)69)29-31-63-25-17-57-49(73)37-9-3-10-38(43(37)67)50(74)58-18-26-64(32-30-62)28-20-60-52(76)40-12-4-11-39(44(40)68)51(75)59-19-27-63/h1-12,65-68H,13-32H2,(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76).
What are the key properties of 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone has a molecular weight of 1049.16 g/mol, XLogP of -1.30, 0 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 48,49,63,64-tetrahydroxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone is sourced from PubChem (CID 25127521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).