(19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone

C38H45N7O7S — CID 134353491

IUPAC(19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccccc2OCc2cn(nn2)CCOc2ccc(cc2)CCNC(=O)[C@H](Cc2ccsc2)NC(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C38H45N7O7S/c1-24(2)17-32-38(50)45-21-28(46)19-33(45)37(49)40-31(18-26-12-16-53-23-26)36(48)39-13-11-25-7-9-29(10-8-25)51-15-14-44-20-27(42-43-44)22-52-34-6-4-3-5-30(34)35(47)41-32/h3-10,12,16,20,23-24,28,31-33,46H,11,13-15,17-19,21-22H2,1-2H3,(H,39,48)(H,40,49)(H,41,47)/t28-,31-,32+,33+/m0/s1
InChIKeyHTGKKEFCVDHQOU-OYUXKOKYSA-N
MW743.89 g/mol
LogP2.50
Rot. Bonds4

About (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone

(19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone (PubChem CID 134353491) has the molecular formula C38H45N7O7S and a molecular weight of 743.89 g/mol. Its IUPAC name is (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone.

Molecular Properties

Compound Name(19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
PubChem CID134353491
Molecular FormulaC38H45N7O7S
Molecular Weight743.89 g/mol
Exact Mass743.31
IUPAC Name(19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccccc2OCc2cn(nn2)CCOc2ccc(cc2)CCNC(=O)[C@H](Cc2ccsc2)NC(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C38H45N7O7S/c1-24(2)17-32-38(50)45-21-28(46)19-33(45)37(49)40-31(18-26-12-16-53-23-26)36(48)39-13-11-25-7-9-29(10-8-25)51-15-14-44-20-27(42-43-44)22-52-34-6-4-3-5-30(34)35(47)41-32/h3-10,12,16,20,23-24,28,31-33,46H,11,13-15,17-19,21-22H2,1-2H3,(H,39,48)(H,40,49)(H,41,47)/t28-,31-,32+,33+/m0/s1
InChIKeyHTGKKEFCVDHQOU-OYUXKOKYSA-N
XLogP2.50
TPSA177.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone?
The IUPAC name of (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone (CID 134353491) is (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone.
What is the SMILES notation for (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone?
The canonical SMILES for (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone is CC(C)C[C@H]1NC(=O)c2ccccc2OCc2cn(nn2)CCOc2ccc(cc2)CCNC(=O)[C@H](Cc2ccsc2)NC(=O)[C@H]2C[C@H](O)CN2C1=O.
What is the InChIKey of (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone?
The InChIKey is HTGKKEFCVDHQOU-OYUXKOKYSA-N. The full InChI is InChI=1S/C38H45N7O7S/c1-24(2)17-32-38(50)45-21-28(46)19-33(45)37(49)40-31(18-26-12-16-53-23-26)36(48)39-13-11-25-7-9-29(10-8-25)51-15-14-44-20-27(42-43-44)22-52-34-6-4-3-5-30(34)35(47)41-32/h3-10,12,16,20,23-24,28,31-33,46H,11,13-15,17-19,21-22H2,1-2H3,(H,39,48)(H,40,49)(H,41,47)/t28-,31-,32+,33+/m0/s1.
What are the key properties of (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone?
(19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone has a molecular weight of 743.89 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,23S,25R,28S)-23-hydroxy-19-(2-methylpropyl)-28-(thiophen-3-ylmethyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone is sourced from PubChem (CID 134353491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).