(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C61H85N3O6 — CID 162823650

About (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 162823650) has the molecular formula C61H85N3O6 and a molecular weight of 956.37 g/mol. Its IUPAC name is (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

• Compound Name: (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
• PubChem CID: 162823650
• Molecular Formula: C61H85N3O6
• Molecular Weight: 956.37 g/mol
• Exact Mass: 955.64
• IUPAC Name: (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
• SMILES: CNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCOCC7)c7c(c6)[C@@H]6CCCC[C@@H]6CC7)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C61H85N3O6/c1-56(2)55(70-56)46(66)30-57(3)20-15-38-32-63-51-39(27-35-28-42(37-18-25-69-26-19-37)41-14-13-36-11-9-10-12-40(36)43(41)29-35)33-64(52(38)51)34-44-49-50(57)45(65)31-61(49,7)60(6)22-16-47-58(4,23-24-62-8)48(67)17-21-59(47,5)54(60)53(44)68/h28-29,32-33,36-37,40,44,46-47,53-55,62-63,66,68H,9-27,30-31,34H2,1-8H3/t36-,40-,44-,46-,47+,53-,54-,55-,57+,58+,59-,60+,61+/m1/s1
• InChIKey: QDVGAVZLKIAJQR-QBDKFXRUSA-N
• XLogP: 10.84
• TPSA: 129.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.37
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The IUPAC name of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 162823650) is (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

What is the SMILES notation for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The canonical SMILES for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCOCC7)c7c(c6)[C@@H]6CCCC[C@@H]6CC7)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The InChIKey is QDVGAVZLKIAJQR-QBDKFXRUSA-N. The full InChI is InChI=1S/C61H85N3O6/c1-56(2)55(70-56)46(66)30-57(3)20-15-38-32-63-51-39(27-35-28-42(37-18-25-69-26-19-37)41-14-13-36-11-9-10-12-40(36)43(41)29-35)33-64(52(38)51)34-44-49-50(57)45(65)31-61(49,7)60(6)22-16-47-58(4,23-24-62-8)48(67)17-21-59(47,5)54(60)53(44)68/h28-29,32-33,36-37,40,44,46-47,53-55,62-63,66,68H,9-27,30-31,34H2,1-8H3/t36-,40-,44-,46-,47+,53-,54-,55-,57+,58+,59-,60+,61+/m1/s1.

What are the key properties of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 956.37 g/mol, XLogP of 10.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[(4bR,8aR)-1-(oxan-4-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 162823650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).