3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol

C28H43NO7 — CID 70962557

IUPAC3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol
SMILESCCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCC(O)CO)(CCC1(O)OC)[C@H](N(CC)CC1CC1)C2
InChIInChI=1S/C28H43NO7/c1-4-6-13-34-21-10-9-19-14-22(29(5-2)15-18-7-8-18)27(35-17-20(31)16-30)11-12-28(32,33-3)26-24(27)23(19)25(21)36-26/h9-10,18,20,22,24,26,30-32H,4-8,11-17H2,1-3H3/t20?,22-,24?,26-,27-,28?/m1/s1
InChIKeyPWBRSCNHGSAWSJ-SJSIMLSKSA-N
MW505.65 g/mol
LogP2.60
Rot. Bonds13

About 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol

3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol (PubChem CID 70962557) has the molecular formula C28H43NO7 and a molecular weight of 505.65 g/mol. Its IUPAC name is 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol
PubChem CID70962557
Molecular FormulaC28H43NO7
Molecular Weight505.65 g/mol
Exact Mass505.30
IUPAC Name3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol
SMILESCCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCC(O)CO)(CCC1(O)OC)[C@H](N(CC)CC1CC1)C2
InChIInChI=1S/C28H43NO7/c1-4-6-13-34-21-10-9-19-14-22(29(5-2)15-18-7-8-18)27(35-17-20(31)16-30)11-12-28(32,33-3)26-24(27)23(19)25(21)36-26/h9-10,18,20,22,24,26,30-32H,4-8,11-17H2,1-3H3/t20?,22-,24?,26-,27-,28?/m1/s1
InChIKeyPWBRSCNHGSAWSJ-SJSIMLSKSA-N
XLogP2.60
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol (CID 70962557) is 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol is CCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCC(O)CO)(CCC1(O)OC)[C@H](N(CC)CC1CC1)C2.
What is the InChIKey of 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol?
The InChIKey is PWBRSCNHGSAWSJ-SJSIMLSKSA-N. The full InChI is InChI=1S/C28H43NO7/c1-4-6-13-34-21-10-9-19-14-22(29(5-2)15-18-7-8-18)27(35-17-20(31)16-30)11-12-28(32,33-3)26-24(27)23(19)25(21)36-26/h9-10,18,20,22,24,26,30-32H,4-8,11-17H2,1-3H3/t20?,22-,24?,26-,27-,28?/m1/s1.
What are the key properties of 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol?
3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol has a molecular weight of 505.65 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S,6R)-11-butoxy-6-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 70962557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).