(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol

C56H93NO16 — CID 172987611

IUPAC(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCOC1C[C@]2(C)[C@@H](/C=N/O)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](C)C[C@H]4OC(C)(C)OC[C@]43C12.COCOC1C[C@]2(C)[C@@H](C=O)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](C)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C28H47NO8.C28H46O8/c1-18-11-22-27(15-35-24(2,3)37-22)23-20(8-9-26(27,30)12-18)28(36-17-33-6)10-7-19(14-29-31)25(28,4)13-21(23)34-16-32-5;1-18-11-22-27(15-34-24(2,3)36-22)23-20(8-9-26(27,30)12-18)28(35-17-32-6)10-7-19(14-29)25(28,4)13-21(23)33-16-31-5/h14,18-23,30-31H,7-13,15-17H2,1-6H3;14,18-23,30H,7-13,15-17H2,1-6H3/b29-14+;/t2*18-,19+,20?,21?,22+,23?,25+,26-,27+,28-/m00/s1
InChIKeyNIXWTQLUULQMQO-BWEAZTEISA-N
MW1036.35 g/mol
LogP7.62
Rot. Bonds14

About (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol

(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (PubChem CID 172987611) has the molecular formula C56H93NO16 and a molecular weight of 1036.35 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol.

Molecular Properties

Compound Name(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
PubChem CID172987611
Molecular FormulaC56H93NO16
Molecular Weight1036.35 g/mol
Exact Mass1035.65
IUPAC Name(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCOC1C[C@]2(C)[C@@H](/C=N/O)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](C)C[C@H]4OC(C)(C)OC[C@]43C12.COCOC1C[C@]2(C)[C@@H](C=O)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](C)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C28H47NO8.C28H46O8/c1-18-11-22-27(15-35-24(2,3)37-22)23-20(8-9-26(27,30)12-18)28(36-17-33-6)10-7-19(14-29-31)25(28,4)13-21(23)34-16-32-5;1-18-11-22-27(15-34-24(2,3)36-22)23-20(8-9-26(27,30)12-18)28(35-17-32-6)10-7-19(14-29)25(28,4)13-21(23)33-16-31-5/h14,18-23,30-31H,7-13,15-17H2,1-6H3;14,18-23,30H,7-13,15-17H2,1-6H3/b29-14+;/t2*18-,19+,20?,21?,22+,23?,25+,26-,27+,28-/m00/s1
InChIKeyNIXWTQLUULQMQO-BWEAZTEISA-N
XLogP7.62
TPSA200.88 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.35
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol with MolForge

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Related Compounds

(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
CID 72721662
1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol
CID 72721161
magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide
CID 161044387
(1R,3R,5R,6S,9S,13S,15S,17R)-6-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
CID 72721258
(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
CID 129189766
ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
CID 125032613
ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
CID 124913460
(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol
CID 129189748
(1S,3S,4R,5R,6R)-3-(methoxymethoxy)-5,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 101093481
(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one
CID 134946910
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
CID 42643567

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (CID 172987611) is (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol.
What is the SMILES notation for (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The canonical SMILES for (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is COCOC1C[C@]2(C)[C@@H](/C=N/O)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](C)C[C@H]4OC(C)(C)OC[C@]43C12.COCOC1C[C@]2(C)[C@@H](C=O)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](C)C[C@H]4OC(C)(C)OC[C@]43C12.
What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The InChIKey is NIXWTQLUULQMQO-BWEAZTEISA-N. The full InChI is InChI=1S/C28H47NO8.C28H46O8/c1-18-11-22-27(15-35-24(2,3)37-22)23-20(8-9-26(27,30)12-18)28(36-17-33-6)10-7-19(14-29-31)25(28,4)13-21(23)34-16-32-5;1-18-11-22-27(15-34-24(2,3)36-22)23-20(8-9-26(27,30)12-18)28(35-17-32-6)10-7-19(14-29)25(28,4)13-21(23)33-16-31-5/h14,18-23,30-31H,7-13,15-17H2,1-6H3;14,18-23,30H,7-13,15-17H2,1-6H3/b29-14+;/t2*18-,19+,20?,21?,22+,23?,25+,26-,27+,28-/m00/s1.
What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol has a molecular weight of 1036.35 g/mol, XLogP of 7.62, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is sourced from PubChem (CID 172987611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).