(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C39H65NO6 — CID 59312792

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCCNC1(CO[C@H]2[C@H](OC)C[C@@]34COC[C@]2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1
InChIInChI=1S/C39H65NO6/c1-10-40-38(17-19-44-20-18-38)23-46-32-29(43-9)21-39-24-45-22-35(32,6)30(39)12-11-27-28(39)13-14-37(8)31(33(41)42)34(5,26(4)25(2)3)15-16-36(27,37)7/h13,25-27,29-32,40H,10-12,14-24H2,1-9H3,(H,41,42)/t26-,27+,29-,30+,31-,32+,34-,35-,36-,37+,39+/m1/s1
InChIKeyBBZHTMURSLWQRL-UTEUAJFSSA-N
MW643.95 g/mol
LogP7.13
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 59312792) has the molecular formula C39H65NO6 and a molecular weight of 643.95 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID59312792
Molecular FormulaC39H65NO6
Molecular Weight643.95 g/mol
Exact Mass643.48
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCCNC1(CO[C@H]2[C@H](OC)C[C@@]34COC[C@]2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1
InChIInChI=1S/C39H65NO6/c1-10-40-38(17-19-44-20-18-38)23-46-32-29(43-9)21-39-24-45-22-35(32,6)30(39)12-11-27-28(39)13-14-37(8)31(33(41)42)34(5,26(4)25(2)3)15-16-36(27,37)7/h13,25-27,29-32,40H,10-12,14-24H2,1-9H3,(H,41,42)/t26-,27+,29-,30+,31-,32+,34-,35-,36-,37+,39+/m1/s1
InChIKeyBBZHTMURSLWQRL-UTEUAJFSSA-N
XLogP7.13
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.95
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 59312792) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CCNC1(CO[C@H]2[C@H](OC)C[C@@]34COC[C@]2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is BBZHTMURSLWQRL-UTEUAJFSSA-N. The full InChI is InChI=1S/C39H65NO6/c1-10-40-38(17-19-44-20-18-38)23-46-32-29(43-9)21-39-24-45-22-35(32,6)30(39)12-11-27-28(39)13-14-37(8)31(33(41)42)34(5,26(4)25(2)3)15-16-36(27,37)7/h13,25-27,29-32,40H,10-12,14-24H2,1-9H3,(H,41,42)/t26-,27+,29-,30+,31-,32+,34-,35-,36-,37+,39+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 643.95 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[[4-(ethylamino)oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 59312792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).