(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol

C39H67NO6 — CID 89436022

IUPAC(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
SMILESCCO[C@@H](C1C[C@@H](C)[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CN([C@@H](C)COC)CCO6)CC[C@@]56CC46CC[C@@]32C)O1)C(C)(C)O
InChIInChI=1S/C39H67NO6/c1-10-43-34(36(6,7)41)29-19-24(2)33-28(45-29)20-27-26-11-12-30-35(4,5)31(46-32-21-40(17-18-44-32)25(3)22-42-9)13-14-39(30)23-38(26,39)16-15-37(27,33)8/h24-34,41H,10-23H2,1-9H3/t24-,25+,26?,27?,28?,29?,30+,31+,32?,33+,34+,37+,38?,39-/m1/s1
InChIKeySLSCGTWAFDCUSC-ZWGIBXSZSA-N
MW645.97 g/mol
LogP6.69
Rot. Bonds9

About (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol

(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol (PubChem CID 89436022) has the molecular formula C39H67NO6 and a molecular weight of 645.97 g/mol. Its IUPAC name is (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
PubChem CID89436022
Molecular FormulaC39H67NO6
Molecular Weight645.97 g/mol
Exact Mass645.50
IUPAC Name(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
SMILESCCO[C@@H](C1C[C@@H](C)[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CN([C@@H](C)COC)CCO6)CC[C@@]56CC46CC[C@@]32C)O1)C(C)(C)O
InChIInChI=1S/C39H67NO6/c1-10-43-34(36(6,7)41)29-19-24(2)33-28(45-29)20-27-26-11-12-30-35(4,5)31(46-32-21-40(17-18-44-32)25(3)22-42-9)13-14-39(30)23-38(26,39)16-15-37(27,33)8/h24-34,41H,10-23H2,1-9H3/t24-,25+,26?,27?,28?,29?,30+,31+,32?,33+,34+,37+,38?,39-/m1/s1
InChIKeySLSCGTWAFDCUSC-ZWGIBXSZSA-N
XLogP6.69
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
The IUPAC name of (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol (CID 89436022) is (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol.
What is the SMILES notation for (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
The canonical SMILES for (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol is CCO[C@@H](C1C[C@@H](C)[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CN([C@@H](C)COC)CCO6)CC[C@@]56CC46CC[C@@]32C)O1)C(C)(C)O.
What is the InChIKey of (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
The InChIKey is SLSCGTWAFDCUSC-ZWGIBXSZSA-N. The full InChI is InChI=1S/C39H67NO6/c1-10-43-34(36(6,7)41)29-19-24(2)33-28(45-29)20-27-26-11-12-30-35(4,5)31(46-32-21-40(17-18-44-32)25(3)22-42-9)13-14-39(30)23-38(26,39)16-15-37(27,33)8/h24-34,41H,10-23H2,1-9H3/t24-,25+,26?,27?,28?,29?,30+,31+,32?,33+,34+,37+,38?,39-/m1/s1.
What are the key properties of (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?
(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol has a molecular weight of 645.97 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 89436022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).