(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol

C36H53NO8S — CID 154993910

IUPAC(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
SMILESC=CCOC/C=C/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(CC3OC(C[C@H](O)CN)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C36H53NO8S/c1-6-16-42-17-10-11-28-19-25(3)32(43-28)15-14-29-18-24(2)26(4)33(44-29)21-34-31(23-46(39,40)30-12-8-7-9-13-30)36(41-5)35(45-34)20-27(38)22-37/h6-13,24,27-29,31-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24-,27+,28+,29+,31+,32?,33?,34?,35?,36-/m1/s1
InChIKeyHCXJSMZWJGIHTA-GFOPLJCRSA-N
MW659.89 g/mol
LogP4.56
Rot. Bonds17

About (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol

(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol (PubChem CID 154993910) has the molecular formula C36H53NO8S and a molecular weight of 659.89 g/mol. Its IUPAC name is (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
PubChem CID154993910
Molecular FormulaC36H53NO8S
Molecular Weight659.89 g/mol
Exact Mass659.35
IUPAC Name(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
SMILESC=CCOC/C=C/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(CC3OC(C[C@H](O)CN)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C36H53NO8S/c1-6-16-42-17-10-11-28-19-25(3)32(43-28)15-14-29-18-24(2)26(4)33(44-29)21-34-31(23-46(39,40)30-12-8-7-9-13-30)36(41-5)35(45-34)20-27(38)22-37/h6-13,24,27-29,31-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24-,27+,28+,29+,31+,32?,33?,34?,35?,36-/m1/s1
InChIKeyHCXJSMZWJGIHTA-GFOPLJCRSA-N
XLogP4.56
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.89
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol (CID 154993910) is (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol is C=CCOC/C=C/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(CC3OC(C[C@H](O)CN)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1.
What is the InChIKey of (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?
The InChIKey is HCXJSMZWJGIHTA-GFOPLJCRSA-N. The full InChI is InChI=1S/C36H53NO8S/c1-6-16-42-17-10-11-28-19-25(3)32(43-28)15-14-29-18-24(2)26(4)33(44-29)21-34-31(23-46(39,40)30-12-8-7-9-13-30)36(41-5)35(45-34)20-27(38)22-37/h6-13,24,27-29,31-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24-,27+,28+,29+,31+,32?,33?,34?,35?,36-/m1/s1.
What are the key properties of (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?
(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol has a molecular weight of 659.89 g/mol, XLogP of 4.56, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol is sourced from PubChem (CID 154993910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).