[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate

[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate (PubChem CID 162985260) has the molecular formula C50H78O19 and a molecular weight of 983.15 g/mol. Its IUPAC name is [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate.

Molecular Properties

Compound Name	[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
PubChem CID	162985260
Molecular Formula	C50H78O19
Molecular Weight	983.15 g/mol
Exact Mass	982.51
IUPAC Name	[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
SMILES	COC1CC(OC2C(O)CC(O[C@H]3CC[C@@]4(COC(C)=O)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]6[C@H]7CO[C@]6(C)O[C@@]54O7)C3)OC2C)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1
InChI	InChI=1S/C50H78O19/c1-23-39(53)44(57-10)40(54)46(63-23)67-43-26(4)62-38(20-34(43)56-9)66-42-25(3)61-37(19-33(42)55-8)65-41-24(2)60-36(18-32(41)52)64-29-13-16-49(22-58-27(5)51)28(17-29)11-12-31-30(49)14-15-47(6)45-35-21-59-48(45,7)69-50(31,47)68-35/h11,23-26,29-46,52-54H,12-22H2,1-10H3/t23?,24?,25?,26?,29-,30-,31+,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46?,47+,48+,49+,50-/m0/s1
InChIKey	CXQGCXRSBDXDEL-XEJDSITJSA-N
XLogP	3.39
TPSA	216.21 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	13
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.15
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

The IUPAC name of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate (CID 162985260) is [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate.

What is the SMILES notation for [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

The canonical SMILES for [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate is COC1CC(OC2C(O)CC(O[C@H]3CC[C@@]4(COC(C)=O)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]6[C@H]7CO[C@]6(C)O[C@@]54O7)C3)OC2C)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1.

What is the InChIKey of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

The InChIKey is CXQGCXRSBDXDEL-XEJDSITJSA-N. The full InChI is InChI=1S/C50H78O19/c1-23-39(53)44(57-10)40(54)46(63-23)67-43-26(4)62-38(20-34(43)56-9)66-42-25(3)61-37(19-33(42)55-8)65-41-24(2)60-36(18-32(41)52)64-29-13-16-49(22-58-27(5)51)28(17-29)11-12-31-30(49)14-15-47(6)45-35-21-59-48(45,7)69-50(31,47)68-35/h11,23-26,29-46,52-54H,12-22H2,1-10H3/t23?,24?,25?,26?,29-,30-,31+,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46?,47+,48+,49+,50-/m0/s1.

What are the key properties of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

Where does this data come from?

All data for [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate is sourced from PubChem (CID 162985260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).