2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol

C28H34FN7O3 — CID 170617784

IUPAC2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)[C@H]1CCCN1C2
InChIInChI=1S/C28H34FN7O3/c1-16(2)38-27-18-7-8-23-20-12-19(22(29)13-24(20)32-31-23)21-14-30-34(4)28(21)39-17(3)25-6-5-9-35(25)15-26(18)36(33-27)10-11-37/h7-8,12-14,16-17,25,37H,5-6,9-11,15H2,1-4H3,(H,31,32)/b8-7+/t17-,25+/m0/s1
InChIKeyFCIUKVKBYAQTAO-QCDNIYRYSA-N
MW535.62 g/mol
LogP3.99
Rot. Bonds4

About 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol

2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol (PubChem CID 170617784) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol.

Molecular Properties

Compound Name2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol
PubChem CID170617784
Molecular FormulaC28H34FN7O3
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC Name2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)[C@H]1CCCN1C2
InChIInChI=1S/C28H34FN7O3/c1-16(2)38-27-18-7-8-23-20-12-19(22(29)13-24(20)32-31-23)21-14-30-34(4)28(21)39-17(3)25-6-5-9-35(25)15-26(18)36(33-27)10-11-37/h7-8,12-14,16-17,25,37H,5-6,9-11,15H2,1-4H3,(H,31,32)/b8-7+/t17-,25+/m0/s1
InChIKeyFCIUKVKBYAQTAO-QCDNIYRYSA-N
XLogP3.99
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol?
The IUPAC name of 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol (CID 170617784) is 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol.
What is the SMILES notation for 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol?
The canonical SMILES for 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol is CC(C)Oc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)[C@H]1CCCN1C2.
What is the InChIKey of 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol?
The InChIKey is FCIUKVKBYAQTAO-QCDNIYRYSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-16(2)38-27-18-7-8-23-20-12-19(22(29)13-24(20)32-31-23)21-14-30-34(4)28(21)39-17(3)25-6-5-9-35(25)15-26(18)36(33-27)10-11-37/h7-8,12-14,16-17,25,37H,5-6,9-11,15H2,1-4H3,(H,31,32)/b8-7+/t17-,25+/m0/s1.
What are the key properties of 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol?
2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol has a molecular weight of 535.62 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,20E)-27-fluoro-5,8-dimethyl-18-propan-2-yloxy-7-oxa-4,5,13,16,17,23,24-heptazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-16-yl]ethanol is sourced from PubChem (CID 170617784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).