(2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol

C36H42FN5O6S2 — CID 171076143

IUPAC(2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol
SMILESCn1nc2nc1-c1cc(ccn1)S(=O)(=O)c1c(F)cc3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(C[C@@H](O)CO)c1
InChIInChI=1S/C36H42FN5O6S2/c1-35(2)12-6-13-36(3,24-8-5-7-23(17-24)18-25(44)21-43)34-40-33(42(4)41-34)31-19-26(9-14-39-31)50(47,48)32-28(11-16-49(45,46)22-35)27-10-15-38-30(27)20-29(32)37/h5,7-10,14-15,17,19-20,25,38,43-44H,6,11-13,16,18,21-22H2,1-4H3/t25-,36-/m1/s1
InChIKeyOKBNVUAQJBEOCY-BWXVZPLGSA-N
MW723.89 g/mol
LogP4.70
Rot. Bonds4

About (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol

(2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol (PubChem CID 171076143) has the molecular formula C36H42FN5O6S2 and a molecular weight of 723.89 g/mol. Its IUPAC name is (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol
PubChem CID171076143
Molecular FormulaC36H42FN5O6S2
Molecular Weight723.89 g/mol
Exact Mass723.26
IUPAC Name(2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol
SMILESCn1nc2nc1-c1cc(ccn1)S(=O)(=O)c1c(F)cc3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(C[C@@H](O)CO)c1
InChIInChI=1S/C36H42FN5O6S2/c1-35(2)12-6-13-36(3,24-8-5-7-23(17-24)18-25(44)21-43)34-40-33(42(4)41-34)31-19-26(9-14-39-31)50(47,48)32-28(11-16-49(45,46)22-35)27-10-15-38-30(27)20-29(32)37/h5,7-10,14-15,17,19-20,25,38,43-44H,6,11-13,16,18,21-22H2,1-4H3/t25-,36-/m1/s1
InChIKeyOKBNVUAQJBEOCY-BWXVZPLGSA-N
XLogP4.70
TPSA168.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.89
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol?
The IUPAC name of (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol (CID 171076143) is (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol is Cn1nc2nc1-c1cc(ccn1)S(=O)(=O)c1c(F)cc3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(C[C@@H](O)CO)c1.
What is the InChIKey of (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol?
The InChIKey is OKBNVUAQJBEOCY-BWXVZPLGSA-N. The full InChI is InChI=1S/C36H42FN5O6S2/c1-35(2)12-6-13-36(3,24-8-5-7-23(17-24)18-25(44)21-43)34-40-33(42(4)41-34)31-19-26(9-14-39-31)50(47,48)32-28(11-16-49(45,46)22-35)27-10-15-38-30(27)20-29(32)37/h5,7-10,14-15,17,19-20,25,38,43-44H,6,11-13,16,18,21-22H2,1-4H3/t25-,36-/m1/s1.
What are the key properties of (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol?
(2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol has a molecular weight of 723.89 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 171076143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).