(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one

C26H26N4O4 — CID 155409133

IUPAC(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one
SMILESO=C1N[C@H](CO)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2
InChIInChI=1S/C26H26N4O4/c31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h3-11,15-16,20,31H,1-2,12-14,17H2,(H,29,32)/t20-/m0/s1
InChIKeyDGLCHWZEMUYYLT-FQEVSTJZSA-N
MW458.52 g/mol
LogP3.31
Rot. Bonds1

About (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one

(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one (PubChem CID 155409133) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one
PubChem CID155409133
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one
SMILESO=C1N[C@H](CO)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2
InChIInChI=1S/C26H26N4O4/c31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h3-11,15-16,20,31H,1-2,12-14,17H2,(H,29,32)/t20-/m0/s1
InChIKeyDGLCHWZEMUYYLT-FQEVSTJZSA-N
XLogP3.31
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one?
The IUPAC name of (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one (CID 155409133) is (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one?
The canonical SMILES for (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one is O=C1N[C@H](CO)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2.
What is the InChIKey of (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one?
The InChIKey is DGLCHWZEMUYYLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h3-11,15-16,20,31H,1-2,12-14,17H2,(H,29,32)/t20-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one?
(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one has a molecular weight of 458.52 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one is sourced from PubChem (CID 155409133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).