(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol

C27H23N3O3 — CID 154979372

IUPAC(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol
SMILESC=c1[nH]c(=C)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@H]1C[C@@H](O)[C@@H](O)CO1
InChIInChI=1S/C27H23N3O3/c1-13-22-23(14(2)28-13)25-16-8-4-6-10-18(16)30(21-11-19(31)20(32)12-33-21)27(25)26-24(22)15-7-3-5-9-17(15)29-26/h3-10,19-21,28-29,31-32H,1-2,11-12H2/t19-,20+,21-/m1/s1
InChIKeyVPGGLYMKWRVRNC-QHAWAJNXSA-N
MW437.50 g/mol
LogP3.37
Rot. Bonds1

About (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol

(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol (PubChem CID 154979372) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol
PubChem CID154979372
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol
SMILESC=c1[nH]c(=C)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@H]1C[C@@H](O)[C@@H](O)CO1
InChIInChI=1S/C27H23N3O3/c1-13-22-23(14(2)28-13)25-16-8-4-6-10-18(16)30(21-11-19(31)20(32)12-33-21)27(25)26-24(22)15-7-3-5-9-17(15)29-26/h3-10,19-21,28-29,31-32H,1-2,11-12H2/t19-,20+,21-/m1/s1
InChIKeyVPGGLYMKWRVRNC-QHAWAJNXSA-N
XLogP3.37
TPSA86.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol with MolForge

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Related Compounds

3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 11351560
3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 139953974
dimethyl 12-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-11H-indolo[2,3-a]carbazole-5,6-dicarboxylate
CID 11785403
3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 74941433
13-methyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 10600476
3-[(2S)-oxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 70790552
3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 58292357
3-[(2R)-oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 126692364
3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 129302274
3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 22985456
N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide
CID 11376389
3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 10790657

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol?
The IUPAC name of (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol (CID 154979372) is (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol?
The canonical SMILES for (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol is C=c1[nH]c(=C)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@H]1C[C@@H](O)[C@@H](O)CO1.
What is the InChIKey of (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol?
The InChIKey is VPGGLYMKWRVRNC-QHAWAJNXSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-13-22-23(14(2)28-13)25-16-8-4-6-10-18(16)30(21-11-19(31)20(32)12-33-21)27(25)26-24(22)15-7-3-5-9-17(15)29-26/h3-10,19-21,28-29,31-32H,1-2,11-12H2/t19-,20+,21-/m1/s1.
What are the key properties of (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol?
(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol has a molecular weight of 437.50 g/mol, XLogP of 3.37, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol is sourced from PubChem (CID 154979372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).