(8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C54H84NO14P — CID 88881824

About (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 88881824) has the molecular formula C54H84NO14P and a molecular weight of 1002.23 g/mol. Its IUPAC name is (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 88881824
• Molecular Formula: C54H84NO14P
• Molecular Weight: 1002.23 g/mol
• Exact Mass: 1001.56
• IUPAC Name: (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CCP(=O)(CC)O[C@@H]1CCC(CC2[C@H]3CCCN4C(=O)C(=O)C5(O)O[C@@H](CCC5C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\C(C)C(=O)C[C@@H]2OC(=O)C34)CC1OC
• InChI: InChI=1S/C54H84NO14P/c1-12-70(63,13-2)69-43-24-22-38(29-46(43)65-10)28-41-40-20-17-25-55-47(40)53(61)67-45(41)31-42(56)34(5)27-36(7)49(58)50(66-11)48(57)35(6)26-32(3)18-15-14-16-19-33(4)44(64-9)30-39-23-21-37(8)54(62,68-39)51(59)52(55)60/h14-16,18-19,27,32,34-35,37-41,43-47,49-50,58,62H,12-13,17,20-26,28-31H2,1-11H3/b16-14-,18-15-,33-19-,36-27-/t32-,34?,35?,37?,38?,39+,40-,41?,43-,44+,45+,46?,47?,49?,50+,54?/m1/s1
• InChIKey: XPYVRESBDPJENH-RNGRPJIPSA-N
• XLogP: 7.74
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.23
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 88881824) is (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CCP(=O)(CC)O[C@@H]1CCC(CC2[C@H]3CCCN4C(=O)C(=O)C5(O)O[C@@H](CCC5C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\C(C)C(=O)C[C@@H]2OC(=O)C34)CC1OC.

What is the InChIKey of (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is XPYVRESBDPJENH-RNGRPJIPSA-N. The full InChI is InChI=1S/C54H84NO14P/c1-12-70(63,13-2)69-43-24-22-38(29-46(43)65-10)28-41-40-20-17-25-55-47(40)53(61)67-45(41)31-42(56)34(5)27-36(7)49(58)50(66-11)48(57)35(6)26-32(3)18-15-14-16-19-33(4)44(64-9)30-39-23-21-37(8)54(62,68-39)51(59)52(55)60/h14-16,18-19,27,32,34-35,37-41,43-47,49-50,58,62H,12-13,17,20-26,28-31H2,1-11H3/b16-14-,18-15-,33-19-,36-27-/t32-,34?,35?,37?,38?,39+,40-,41?,43-,44+,45+,46?,47?,49?,50+,54?/m1/s1.

What are the key properties of (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1002.23 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 88881824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).