(4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone

C60H77NO9 — CID 59146505

IUPAC(4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone
SMILESCC12CC(=O)C3CC4C(=O)C5CC6C(=O)C[C@]7(C)CC(=O)C(CC8CC(CC(C(=O)C1CC1C(=O)C9CC%10C(=O)N%11CCCCC%12C(=O)C(CC%13C(=O)C[C@@]1(C)[C@@]%139C)[C@@]%10(C)[C@@]%12%11C)C32C)[C@@]4(C)[C@@]85C)[C@]67C
InChIInChI=1S/C60H77NO9/c1-51-23-42(62)30-16-27-15-28-17-36-47(67)34(52(2)25-44(64)32(57(36,52)7)19-38-49(69)37(54(27,4)55(28,38)5)18-31(43(63)24-51)56(30,51)6)21-35-48(68)39-22-41-50(70)61-14-12-11-13-29-46(66)40(59(41,9)60(29,61)10)20-33-45(65)26-53(35,3)58(33,39)8/h27-41H,11-26H2,1-10H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,51-,52?,53+,54-,55+,56+,57?,58-,59+,60+/m0/s1
InChIKeyZLFLWIKZGIVPDW-XODJTZAKSA-N
MW956.27 g/mol
LogP8.47
Rot. Bonds2

About (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone

(4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone (PubChem CID 59146505) has the molecular formula C60H77NO9 and a molecular weight of 956.27 g/mol. Its IUPAC name is (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone.

Molecular Properties

Compound Name(4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone
PubChem CID59146505
Molecular FormulaC60H77NO9
Molecular Weight956.27 g/mol
Exact Mass955.56
IUPAC Name(4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone
SMILESCC12CC(=O)C3CC4C(=O)C5CC6C(=O)C[C@]7(C)CC(=O)C(CC8CC(CC(C(=O)C1CC1C(=O)C9CC%10C(=O)N%11CCCCC%12C(=O)C(CC%13C(=O)C[C@@]1(C)[C@@]%139C)[C@@]%10(C)[C@@]%12%11C)C32C)[C@@]4(C)[C@@]85C)[C@]67C
InChIInChI=1S/C60H77NO9/c1-51-23-42(62)30-16-27-15-28-17-36-47(67)34(52(2)25-44(64)32(57(36,52)7)19-38-49(69)37(54(27,4)55(28,38)5)18-31(43(63)24-51)56(30,51)6)21-35-48(68)39-22-41-50(70)61-14-12-11-13-29-46(66)40(59(41,9)60(29,61)10)20-33-45(65)26-53(35,3)58(33,39)8/h27-41H,11-26H2,1-10H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,51-,52?,53+,54-,55+,56+,57?,58-,59+,60+/m0/s1
InChIKeyZLFLWIKZGIVPDW-XODJTZAKSA-N
XLogP8.47
TPSA156.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.27
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone?
The IUPAC name of (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone (CID 59146505) is (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone.
What is the SMILES notation for (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone?
The canonical SMILES for (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone is CC12CC(=O)C3CC4C(=O)C5CC6C(=O)C[C@]7(C)CC(=O)C(CC8CC(CC(C(=O)C1CC1C(=O)C9CC%10C(=O)N%11CCCCC%12C(=O)C(CC%13C(=O)C[C@@]1(C)[C@@]%139C)[C@@]%10(C)[C@@]%12%11C)C32C)[C@@]4(C)[C@@]85C)[C@]67C.
What is the InChIKey of (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone?
The InChIKey is ZLFLWIKZGIVPDW-XODJTZAKSA-N. The full InChI is InChI=1S/C60H77NO9/c1-51-23-42(62)30-16-27-15-28-17-36-47(67)34(52(2)25-44(64)32(57(36,52)7)19-38-49(69)37(54(27,4)55(28,38)5)18-31(43(63)24-51)56(30,51)6)21-35-48(68)39-22-41-50(70)61-14-12-11-13-29-46(66)40(59(41,9)60(29,61)10)20-33-45(65)26-53(35,3)58(33,39)8/h27-41H,11-26H2,1-10H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,51-,52?,53+,54-,55+,56+,57?,58-,59+,60+/m0/s1.
What are the key properties of (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone?
(4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone has a molecular weight of 956.27 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,23S,26R)-4,5,11,23,26,27-hexamethyl-10-[[(4R,5R,18R,21S)-4,5,18,21-tetramethyl-12,16,20,22-tetraoxo-6-azahexacyclo[13.5.1.13,6.04,13.05,11.018,21]docosan-19-yl]methyl]octacyclo[18.5.1.13,6.18,11.04,18.05,16.023,26.014,27]octacosane-9,13,17,21,25-pentone is sourced from PubChem (CID 59146505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).