(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol

C56H68N4O9 — CID 163127576

IUPAC(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol
SMILESCC(C)C[C@@](C)(O)CNCN[C@H]1C#CC[C@H](CO)Oc2cc(ccc2O)[C@H]2Oc3c(c4c(c5c3CC[C@@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@]12OCNC1CCCC1
InChIInChI=1S/C56H68N4O9/c1-33(2)26-55(3,65)30-57-31-59-50-10-6-9-40(28-61)67-49-24-36(12-18-48(49)64)54-56(50,66-32-60-38-7-4-5-8-38)27-46-45-23-37(22-34-11-17-47-35(21-34)19-20-58-47)44-25-39(63)13-15-42(44)51(45)53-43(52(46)69-54)16-14-41(29-62)68-53/h11-13,15,17-19,21,24-25,33,37-38,40-41,50,54,57,59-65H,4-5,7-9,14,16,20,22-23,26-32H2,1-3H3/t37-,40+,41-,50-,54+,55+,56-/m0/s1
InChIKeyDXFHHCPDSPQNDP-LHULMEACSA-N
MW941.18 g/mol
LogP5.12
Rot. Bonds15

About (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol

(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol (PubChem CID 163127576) has the molecular formula C56H68N4O9 and a molecular weight of 941.18 g/mol. Its IUPAC name is (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol.

Molecular Properties

Compound Name(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol
PubChem CID163127576
Molecular FormulaC56H68N4O9
Molecular Weight941.18 g/mol
Exact Mass940.50
IUPAC Name(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol
SMILESCC(C)C[C@@](C)(O)CNCN[C@H]1C#CC[C@H](CO)Oc2cc(ccc2O)[C@H]2Oc3c(c4c(c5c3CC[C@@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@]12OCNC1CCCC1
InChIInChI=1S/C56H68N4O9/c1-33(2)26-55(3,65)30-57-31-59-50-10-6-9-40(28-61)67-49-24-36(12-18-48(49)64)54-56(50,66-32-60-38-7-4-5-8-38)27-46-45-23-37(22-34-11-17-47-35(21-34)19-20-58-47)44-25-39(63)13-15-42(44)51(45)53-43(52(46)69-54)16-14-41(29-62)68-53/h11-13,15,17-19,21,24-25,33,37-38,40-41,50,54,57,59-65H,4-5,7-9,14,16,20,22-23,26-32H2,1-3H3/t37-,40+,41-,50-,54+,55+,56-/m0/s1
InChIKeyDXFHHCPDSPQNDP-LHULMEACSA-N
XLogP5.12
TPSA186.52 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.18
LogP ≤ 55.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol?
The IUPAC name of (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol (CID 163127576) is (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol.
What is the SMILES notation for (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol?
The canonical SMILES for (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol is CC(C)C[C@@](C)(O)CNCN[C@H]1C#CC[C@H](CO)Oc2cc(ccc2O)[C@H]2Oc3c(c4c(c5c3CC[C@@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@]12OCNC1CCCC1.
What is the InChIKey of (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol?
The InChIKey is DXFHHCPDSPQNDP-LHULMEACSA-N. The full InChI is InChI=1S/C56H68N4O9/c1-33(2)26-55(3,65)30-57-31-59-50-10-6-9-40(28-61)67-49-24-36(12-18-48(49)64)54-56(50,66-32-60-38-7-4-5-8-38)27-46-45-23-37(22-34-11-17-47-35(21-34)19-20-58-47)44-25-39(63)13-15-42(44)51(45)53-43(52(46)69-54)16-14-41(29-62)68-53/h11-13,15,17-19,21,24-25,33,37-38,40-41,50,54,57,59-65H,4-5,7-9,14,16,20,22-23,26-32H2,1-3H3/t37-,40+,41-,50-,54+,55+,56-/m0/s1.
What are the key properties of (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol?
(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol has a molecular weight of 941.18 g/mol, XLogP of 5.12, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol is sourced from PubChem (CID 163127576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).