methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate

C54H87N3O18 — CID 159071444

About methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate

methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate (PubChem CID 159071444) has the molecular formula C54H87N3O18 and a molecular weight of 1066.29 g/mol. Its IUPAC name is methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate
• PubChem CID: 159071444
• Molecular Formula: C54H87N3O18
• Molecular Weight: 1066.29 g/mol
• Exact Mass: 1065.60
• IUPAC Name: methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate
• SMILES: C.C=CCOC(=O)CCNC(=O)N[C@H]1[C@@H]2C[C@@H](OC3OC(C)C(O)C(N)C3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2
• InChI: InChI=1S/C53H83N3O18.CH4/c1-6-25-70-44(63)23-24-55-52(68)56-47-42(62)31-53(69)30-38(59)27-41(61)40(60)22-21-36(57)26-37(58)28-45(64)71-34(4)33(3)48(65)32(2)19-17-15-13-11-9-7-8-10-12-14-16-18-20-39(29-43(47)74-53)73-51-50(67)46(54)49(66)35(5)72-51;/h6-20,32-43,46-51,57-62,65-67,69H,1,21-31,54H2,2-5H3,(H2,55,56,68);1H4/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+;/t32-,33-,34-,35?,36+,37+,38-,39-,40+,41+,42-,43-,46?,47+,48+,49?,50?,51?,53+;/m0./s1
• InChIKey: JZRUTXGXMZIVNY-OQZOKCFKSA-N
• XLogP: 1.43
• TPSA: 349.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.29
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate?

The IUPAC name of methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate (CID 159071444) is methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate.

What is the SMILES notation for methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate?

The canonical SMILES for methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate is C.C=CCOC(=O)CCNC(=O)N[C@H]1[C@@H]2C[C@@H](OC3OC(C)C(O)C(N)C3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2.

What is the InChIKey of methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate?

The InChIKey is JZRUTXGXMZIVNY-OQZOKCFKSA-N. The full InChI is InChI=1S/C53H83N3O18.CH4/c1-6-25-70-44(63)23-24-55-52(68)56-47-42(62)31-53(69)30-38(59)27-41(61)40(60)22-21-36(57)26-37(58)28-45(64)71-34(4)33(3)48(65)32(2)19-17-15-13-11-9-7-8-10-12-14-16-18-20-39(29-43(47)74-53)73-51-50(67)46(54)49(66)35(5)72-51;/h6-20,32-43,46-51,57-62,65-67,69H,1,21-31,54H2,2-5H3,(H2,55,56,68);1H4/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+;/t32-,33-,34-,35?,36+,37+,38-,39-,40+,41+,42-,43-,46?,47+,48+,49?,50?,51?,53+;/m0./s1.

What are the key properties of methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate?

methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate has a molecular weight of 1066.29 g/mol, XLogP of 1.43, 8 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methane;prop-2-enyl 3-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]propanoate is sourced from PubChem (CID 159071444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).