(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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

C37H61NO6 — CID 59312587

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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
SMILESCO[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC1(N)CCOCC1
InChIInChI=1S/C37H61NO6/c1-23(2)24(3)32(4)13-14-34(6)25-9-10-28-33(5)20-43-22-37(28,26(25)11-12-35(34,7)29(32)31(39)40)19-27(41-8)30(33)44-21-36(38)15-17-42-18-16-36/h11,23-25,27-30H,9-10,12-22,38H2,1-8H3,(H,39,40)/t24-,25+,27-,28+,29-,30+,32-,33-,34-,35+,37+/m1/s1
InChIKeyJVEZMNZHSKVHSV-HDKXTNBGSA-N
MW615.90 g/mol
LogP6.48
Rot. Bonds7

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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-aminooxan-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 59312587) has the molecular formula C37H61NO6 and a molecular weight of 615.90 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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-aminooxan-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 CID59312587
Molecular FormulaC37H61NO6
Molecular Weight615.90 g/mol
Exact Mass615.45
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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
SMILESCO[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC1(N)CCOCC1
InChIInChI=1S/C37H61NO6/c1-23(2)24(3)32(4)13-14-34(6)25-9-10-28-33(5)20-43-22-37(28,26(25)11-12-35(34,7)29(32)31(39)40)19-27(41-8)30(33)44-21-36(38)15-17-42-18-16-36/h11,23-25,27-30H,9-10,12-22,38H2,1-8H3,(H,39,40)/t24-,25+,27-,28+,29-,30+,32-,33-,34-,35+,37+/m1/s1
InChIKeyJVEZMNZHSKVHSV-HDKXTNBGSA-N
XLogP6.48
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 56.48
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-aminooxan-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-aminooxan-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-aminooxan-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 59312587) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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-aminooxan-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-aminooxan-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 CO[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC1(N)CCOCC1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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 JVEZMNZHSKVHSV-HDKXTNBGSA-N. The full InChI is InChI=1S/C37H61NO6/c1-23(2)24(3)32(4)13-14-34(6)25-9-10-28-33(5)20-43-22-37(28,26(25)11-12-35(34,7)29(32)31(39)40)19-27(41-8)30(33)44-21-36(38)15-17-42-18-16-36/h11,23-25,27-30H,9-10,12-22,38H2,1-8H3,(H,39,40)/t24-,25+,27-,28+,29-,30+,32-,33-,34-,35+,37+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-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-aminooxan-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 615.90 g/mol, XLogP of 6.48, 7 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-aminooxan-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 59312587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).