(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

C34H49N5O7S — CID 10952495

IUPAC(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C34H49N5O7S/c1-10-11-24-20(6)34(45)46-28(19(4)5)33(44)38(8)26(16-22-12-14-23(40)15-13-22)32(43)39(9)27(18(2)3)30(42)35-21(7)31-37-25(17-47-31)29(41)36-24/h12-15,17-21,24,26-28,40H,10-11,16H2,1-9H3,(H,35,42)(H,36,41)/t20-,21-,24+,26-,27-,28-/m0/s1
InChIKeyFRWFEXMWAJIROC-FEHSMJKKSA-N
MW671.86 g/mol
LogP3.69
Rot. Bonds6

About (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (PubChem CID 10952495) has the molecular formula C34H49N5O7S and a molecular weight of 671.86 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
PubChem CID10952495
Molecular FormulaC34H49N5O7S
Molecular Weight671.86 g/mol
Exact Mass671.34
IUPAC Name(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C34H49N5O7S/c1-10-11-24-20(6)34(45)46-28(19(4)5)33(44)38(8)26(16-22-12-14-23(40)15-13-22)32(43)39(9)27(18(2)3)30(42)35-21(7)31-37-25(17-47-31)29(41)36-24/h12-15,17-21,24,26-28,40H,10-11,16H2,1-9H3,(H,35,42)(H,36,41)/t20-,21-,24+,26-,27-,28-/m0/s1
InChIKeyFRWFEXMWAJIROC-FEHSMJKKSA-N
XLogP3.69
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.86
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The IUPAC name of (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (CID 10952495) is (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.
What is the SMILES notation for (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The canonical SMILES for (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The InChIKey is FRWFEXMWAJIROC-FEHSMJKKSA-N. The full InChI is InChI=1S/C34H49N5O7S/c1-10-11-24-20(6)34(45)46-28(19(4)5)33(44)38(8)26(16-22-12-14-23(40)15-13-22)32(43)39(9)27(18(2)3)30(42)35-21(7)31-37-25(17-47-31)29(41)36-24/h12-15,17-21,24,26-28,40H,10-11,16H2,1-9H3,(H,35,42)(H,36,41)/t20-,21-,24+,26-,27-,28-/m0/s1.
What are the key properties of (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone has a molecular weight of 671.86 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is sourced from PubChem (CID 10952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).