1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate

C36H41NO9 — CID 134513408

IUPAC1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate
SMILESCOC(=O)C[C@](O)(CC#CC(C)(C)OCc1ccccc1)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C36H41NO9/c1-34(2,45-22-24-10-6-5-7-11-24)13-8-15-36(40,21-30(38)42-4)33(39)46-32-29(41-3)20-35-14-9-16-37(35)17-12-25-18-27-28(44-23-43-27)19-26(25)31(32)35/h5-7,10-11,18-20,31-32,40H,9,12,14-17,21-23H2,1-4H3/t31-,32-,35?,36-/m1/s1
InChIKeyROYCSKSITUUHIM-PEJDJHECSA-N
MW631.72 g/mol
LogP4.03
Rot. Bonds9

About 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate

1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate (PubChem CID 134513408) has the molecular formula C36H41NO9 and a molecular weight of 631.72 g/mol. Its IUPAC name is 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate.

Molecular Properties

Compound Name1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate
PubChem CID134513408
Molecular FormulaC36H41NO9
Molecular Weight631.72 g/mol
Exact Mass631.28
IUPAC Name1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate
SMILESCOC(=O)C[C@](O)(CC#CC(C)(C)OCc1ccccc1)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C36H41NO9/c1-34(2,45-22-24-10-6-5-7-11-24)13-8-15-36(40,21-30(38)42-4)33(39)46-32-29(41-3)20-35-14-9-16-37(35)17-12-25-18-27-28(44-23-43-27)19-26(25)31(32)35/h5-7,10-11,18-20,31-32,40H,9,12,14-17,21-23H2,1-4H3/t31-,32-,35?,36-/m1/s1
InChIKeyROYCSKSITUUHIM-PEJDJHECSA-N
XLogP4.03
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate with MolForge

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Related Compounds

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CID 626936
Isoharringtonine
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Homodeoxyharringtonine
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CID 45356872
3(R)-Deoxyharringtonine
CID 56840949
(9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine
CID 29927670
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-pentyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 168273445

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate?
The IUPAC name of 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate (CID 134513408) is 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate.
What is the SMILES notation for 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate?
The canonical SMILES for 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate is COC(=O)C[C@](O)(CC#CC(C)(C)OCc1ccccc1)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate?
The InChIKey is ROYCSKSITUUHIM-PEJDJHECSA-N. The full InChI is InChI=1S/C36H41NO9/c1-34(2,45-22-24-10-6-5-7-11-24)13-8-15-36(40,21-30(38)42-4)33(39)46-32-29(41-3)20-35-14-9-16-37(35)17-12-25-18-27-28(44-23-43-27)19-26(25)31(32)35/h5-7,10-11,18-20,31-32,40H,9,12,14-17,21-23H2,1-4H3/t31-,32-,35?,36-/m1/s1.
What are the key properties of 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate?
1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate has a molecular weight of 631.72 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate is sourced from PubChem (CID 134513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).