(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C45H66N2O11 — CID 162862512

IUPAC(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC(C)CC[C@]1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H](CCCC[C@H]5CNCN5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@H](O)C(=O)[C@@H]31
InChIInChI=1S/C45H66N2O11/c1-25(2)12-18-41(4)33-32(50)34(51)42(5)31(44(33)23-55-39(53)43(38(44)58-41)15-8-9-16-43)13-17-40(3)35(56-37(52)36-45(40,42)57-36)28-14-19-54-30(28)20-26(29(49)22-48)10-6-7-11-27-21-46-24-47-27/h14,19,25-27,29,31,33-36,38,46-49,51H,6-13,15-18,20-24H2,1-5H3/t26-,27-,29+,31-,33+,34+,35-,36+,38-,40-,41-,42-,44+,45+/m0/s1
InChIKeyCCRSNRNFXJAAQX-GKQWAQDKSA-N
MW811.03 g/mol
LogP4.29
Rot. Bonds13

About (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162862512) has the molecular formula C45H66N2O11 and a molecular weight of 811.03 g/mol. Its IUPAC name is (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

Compound Name(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
PubChem CID162862512
Molecular FormulaC45H66N2O11
Molecular Weight811.03 g/mol
Exact Mass810.47
IUPAC Name(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC(C)CC[C@]1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H](CCCC[C@H]5CNCN5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@H](O)C(=O)[C@@H]31
InChIInChI=1S/C45H66N2O11/c1-25(2)12-18-41(4)33-32(50)34(51)42(5)31(44(33)23-55-39(53)43(38(44)58-41)15-8-9-16-43)13-17-40(3)35(56-37(52)36-45(40,42)57-36)28-14-19-54-30(28)20-26(29(49)22-48)10-6-7-11-27-21-46-24-47-27/h14,19,25-27,29,31,33-36,38,46-49,51H,6-13,15-18,20-24H2,1-5H3/t26-,27-,29+,31-,33+,34+,35-,36+,38-,40-,41-,42-,44+,45+/m0/s1
InChIKeyCCRSNRNFXJAAQX-GKQWAQDKSA-N
XLogP4.29
TPSA189.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The IUPAC name of (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162862512) is (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.
What is the SMILES notation for (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The canonical SMILES for (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC(C)CC[C@]1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H](CCCC[C@H]5CNCN5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@H](O)C(=O)[C@@H]31.
What is the InChIKey of (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The InChIKey is CCRSNRNFXJAAQX-GKQWAQDKSA-N. The full InChI is InChI=1S/C45H66N2O11/c1-25(2)12-18-41(4)33-32(50)34(51)42(5)31(44(33)23-55-39(53)43(38(44)58-41)15-8-9-16-43)13-17-40(3)35(56-37(52)36-45(40,42)57-36)28-14-19-54-30(28)20-26(29(49)22-48)10-6-7-11-27-21-46-24-47-27/h14,19,25-27,29,31,33-36,38,46-49,51H,6-13,15-18,20-24H2,1-5H3/t26-,27-,29+,31-,33+,34+,35-,36+,38-,40-,41-,42-,44+,45+/m0/s1.
What are the key properties of (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 811.03 g/mol, XLogP of 4.29, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162862512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).