tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate

C27H46N5O15P — CID 139083972

IUPACtert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate
SMILESCO.CO[P@@]1(=O)OC[C@H]2O[C@@H]3[C@@H](Nc4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]c4=O)N3C(=O)OC(C)(C)C)[C@@H](O)[C@H]2O1.O
InChIInChI=1S/C26H40N5O13P.CH4O.H2O/c1-24(2,3)41-21(34)30-17-14(27-13-15(32)16-12(40-19(13)30)11-39-45(37,38-10)44-16)18(33)29-20(28-17)31(22(35)42-25(4,5)6)23(36)43-26(7,8)9;1-2;/h12-13,15-16,19,27,32H,11H2,1-10H3,(H,28,29,33);2H,1H3;1H2/t12-,13+,15-,16+,19-,45+;;/m1../s1
InChIKeyMYZRZUQQGXAXNT-MKFQSXBDSA-N
MW711.66 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate

tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate (PubChem CID 139083972) has the molecular formula C27H46N5O15P and a molecular weight of 711.66 g/mol. Its IUPAC name is tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate.

Molecular Properties

Compound Nametert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate
PubChem CID139083972
Molecular FormulaC27H46N5O15P
Molecular Weight711.66 g/mol
Exact Mass711.27
IUPAC Nametert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate
SMILESCO.CO[P@@]1(=O)OC[C@H]2O[C@@H]3[C@@H](Nc4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]c4=O)N3C(=O)OC(C)(C)C)[C@@H](O)[C@H]2O1.O
InChIInChI=1S/C26H40N5O13P.CH4O.H2O/c1-24(2,3)41-21(34)30-17-14(27-13-15(32)16-12(40-19(13)30)11-39-45(37,38-10)44-16)18(33)29-20(28-17)31(22(35)42-25(4,5)6)23(36)43-26(7,8)9;1-2;/h12-13,15-16,19,27,32H,11H2,1-10H3,(H,28,29,33);2H,1H3;1H2/t12-,13+,15-,16+,19-,45+;;/m1../s1
InChIKeyMYZRZUQQGXAXNT-MKFQSXBDSA-N
XLogP2.02
TPSA269.11 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.66
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate?
The IUPAC name of tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate (CID 139083972) is tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate.
What is the SMILES notation for tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate?
The canonical SMILES for tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate is CO.CO[P@@]1(=O)OC[C@H]2O[C@@H]3[C@@H](Nc4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]c4=O)N3C(=O)OC(C)(C)C)[C@@H](O)[C@H]2O1.O.
What is the InChIKey of tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate?
The InChIKey is MYZRZUQQGXAXNT-MKFQSXBDSA-N. The full InChI is InChI=1S/C26H40N5O13P.CH4O.H2O/c1-24(2,3)41-21(34)30-17-14(27-13-15(32)16-12(40-19(13)30)11-39-45(37,38-10)44-16)18(33)29-20(28-17)31(22(35)42-25(4,5)6)23(36)43-26(7,8)9;1-2;/h12-13,15-16,19,27,32H,11H2,1-10H3,(H,28,29,33);2H,1H3;1H2/t12-,13+,15-,16+,19-,45+;;/m1../s1.
What are the key properties of tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate?
tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate has a molecular weight of 711.66 g/mol, XLogP of 2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10S,11R,12R,14S,17R)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxy-14-methoxy-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-2-carboxylate;methanol;hydrate is sourced from PubChem (CID 139083972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).