(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione

C45H58N4O6 — CID 163010551

About (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione

(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione (PubChem CID 163010551) has the molecular formula C45H58N4O6 and a molecular weight of 750.98 g/mol. Its IUPAC name is (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione.

Molecular Properties

• Compound Name: (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione
• PubChem CID: 163010551
• Molecular Formula: C45H58N4O6
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.44
• IUPAC Name: (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione
• SMILES: CCN[C@@H]1C=C2C=CC[C@H]3CCCC[C@@H](C)Cc4cccc5c4C(=O)[C@]4(O[C@@]4(C/C(CO)=C(\C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC[C@@H]1C[C@@H]23
• InChI: InChI=1S/C45H58N4O6/c1-5-47-38-23-32-13-8-12-31-11-7-6-10-28(2)20-33-14-9-15-36-40(33)42(52)45(43(53)54-26-34(38)22-37(31)32)44(55-45,41(36)51)24-35(25-50)29(3)16-17-30-18-19-48-39(21-30)49-27-46-4/h8-9,13-15,18-19,21,23,28,31,34,37-38,46-47,50H,5-7,10-12,16-17,20,22,24-27H2,1-4H3,(H,48,49)/b35-29-/t28-,31-,34+,37-,38-,44+,45+/m1/s1
• InChIKey: DNLQACUOLPSNDZ-NWJDBJBMSA-N
• XLogP: 6.30
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione?

The IUPAC name of (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione (CID 163010551) is (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione.

What is the SMILES notation for (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione?

The canonical SMILES for (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione is CCN[C@@H]1C=C2C=CC[C@H]3CCCC[C@@H](C)Cc4cccc5c4C(=O)[C@]4(O[C@@]4(C/C(CO)=C(\C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC[C@@H]1C[C@@H]23.

What is the InChIKey of (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione?

The InChIKey is DNLQACUOLPSNDZ-NWJDBJBMSA-N. The full InChI is InChI=1S/C45H58N4O6/c1-5-47-38-23-32-13-8-12-31-11-7-6-10-28(2)20-33-14-9-15-36-40(33)42(52)45(43(53)54-26-34(38)22-37(31)32)44(55-45,41(36)51)24-35(25-50)29(3)16-17-30-18-19-48-39(21-30)49-27-46-4/h8-9,13-15,18-19,21,23,28,31,34,37-38,46-47,50H,5-7,10-12,16-17,20,22,24-27H2,1-4H3,(H,48,49)/b35-29-/t28-,31-,34+,37-,38-,44+,45+/m1/s1.

What are the key properties of (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione?

(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione has a molecular weight of 750.98 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione is sourced from PubChem (CID 163010551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).