(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone

C75H66O15 — CID 16658624

IUPAC(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
SMILESCOc1cc([C@H]2[C@@H]3C(=O)c4cc5cc(c4)C(=O)[C@@H]4[C@H](C(=O)c6cc(cc(c6)C(=O)[C@@H]6[C@@H](C5=O)[C@H](c5cc(OC)c(OC)c(OC)c5)[C@H]6c5ccccc5)C(=O)[C@H]3[C@@H]2c2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]4c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C75H66O15/c1-82-49-31-40(32-50(83-2)73(49)88-7)58-57(39-23-17-12-18-24-39)63-64(58)70(79)46-26-43-25-44(27-46)68(77)62-56(38-21-15-11-16-22-38)60(42-35-53(86-5)75(90-9)54(36-42)87-6)66(62)72(81)48-29-45(69(63)78)28-47(30-48)71(80)65-59(41-33-51(84-3)74(89-8)52(34-41)85-4)55(61(65)67(43)76)37-19-13-10-14-20-37/h10-36,55-66H,1-9H3/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64-,65+,66+/m1/s1
InChIKeyXJYKWZWNTPXGBS-NIVARRAGSA-N
MW1207.34 g/mol
LogP13.03
Rot. Bonds15

About (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone

(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone (PubChem CID 16658624) has the molecular formula C75H66O15 and a molecular weight of 1207.34 g/mol. Its IUPAC name is (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone.

Molecular Properties

Compound Name(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
PubChem CID16658624
Molecular FormulaC75H66O15
Molecular Weight1207.34 g/mol
Exact Mass1206.44
IUPAC Name(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
SMILESCOc1cc([C@H]2[C@@H]3C(=O)c4cc5cc(c4)C(=O)[C@@H]4[C@H](C(=O)c6cc(cc(c6)C(=O)[C@@H]6[C@@H](C5=O)[C@H](c5cc(OC)c(OC)c(OC)c5)[C@H]6c5ccccc5)C(=O)[C@H]3[C@@H]2c2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]4c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C75H66O15/c1-82-49-31-40(32-50(83-2)73(49)88-7)58-57(39-23-17-12-18-24-39)63-64(58)70(79)46-26-43-25-44(27-46)68(77)62-56(38-21-15-11-16-22-38)60(42-35-53(86-5)75(90-9)54(36-42)87-6)66(62)72(81)48-29-45(69(63)78)28-47(30-48)71(80)65-59(41-33-51(84-3)74(89-8)52(34-41)85-4)55(61(65)67(43)76)37-19-13-10-14-20-37/h10-36,55-66H,1-9H3/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64-,65+,66+/m1/s1
InChIKeyXJYKWZWNTPXGBS-NIVARRAGSA-N
XLogP13.03
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.34
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone?
The IUPAC name of (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone (CID 16658624) is (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone.
What is the SMILES notation for (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone?
The canonical SMILES for (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone is COc1cc([C@H]2[C@@H]3C(=O)c4cc5cc(c4)C(=O)[C@@H]4[C@H](C(=O)c6cc(cc(c6)C(=O)[C@@H]6[C@@H](C5=O)[C@H](c5cc(OC)c(OC)c(OC)c5)[C@H]6c5ccccc5)C(=O)[C@H]3[C@@H]2c2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]4c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone?
The InChIKey is XJYKWZWNTPXGBS-NIVARRAGSA-N. The full InChI is InChI=1S/C75H66O15/c1-82-49-31-40(32-50(83-2)73(49)88-7)58-57(39-23-17-12-18-24-39)63-64(58)70(79)46-26-43-25-44(27-46)68(77)62-56(38-21-15-11-16-22-38)60(42-35-53(86-5)75(90-9)54(36-42)87-6)66(62)72(81)48-29-45(69(63)78)28-47(30-48)71(80)65-59(41-33-51(84-3)74(89-8)52(34-41)85-4)55(61(65)67(43)76)37-19-13-10-14-20-37/h10-36,55-66H,1-9H3/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64-,65+,66+/m1/s1.
What are the key properties of (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone?
(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone has a molecular weight of 1207.34 g/mol, XLogP of 13.03, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone is sourced from PubChem (CID 16658624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).