(7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C60H80N2O21 — CID 163066169

About (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 163066169) has the molecular formula C60H80N2O21 and a molecular weight of 1165.29 g/mol. Its IUPAC name is (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 163066169
• Molecular Formula: C60H80N2O21
• Molecular Weight: 1165.29 g/mol
• Exact Mass: 1164.53
• IUPAC Name: (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC[C@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@H]4[C@@H](C)O3)[C@@H](C)O2)c2cc3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O[C@H]2C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@H]4[C@@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C60H80N2O21/c1-12-60(69)23-42(78-43-17-33(61(8)9)53(26(4)70-43)79-45-21-38-55(28(6)72-45)82-58-40(76-38)19-36(64)24(2)74-58)31-16-32-48(50(66)30-14-13-15-35(63)47(30)51(32)67)52(68)49(31)57(60)81-44-18-34(62(10)11)54(27(5)71-44)80-46-22-39-56(29(7)73-46)83-59-41(77-39)20-37(65)25(3)75-59/h13-16,24-29,33-34,38-46,53-59,63,68-69H,12,17-23H2,1-11H3/t24-,25-,26-,27-,28-,29-,33-,34-,38-,39-,40+,41+,42+,43+,44+,45+,46+,53+,54-,55+,56+,57-,58-,59-,60+/m1/s1
• InChIKey: VDYRODQNFIGGDP-VYXBGULASA-N
• XLogP: 4.42
• TPSA: 264.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.29
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 163066169) is (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@H]4[C@@H](C)O3)[C@@H](C)O2)c2cc3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O[C@H]2C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@H]4[C@@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O.

What is the InChIKey of (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is VDYRODQNFIGGDP-VYXBGULASA-N. The full InChI is InChI=1S/C60H80N2O21/c1-12-60(69)23-42(78-43-17-33(61(8)9)53(26(4)70-43)79-45-21-38-55(28(6)72-45)82-58-40(76-38)19-36(64)24(2)74-58)31-16-32-48(50(66)30-14-13-15-35(63)47(30)51(32)67)52(68)49(31)57(60)81-44-18-34(62(10)11)54(27(5)71-44)80-46-22-39-56(29(7)73-46)83-59-41(77-39)20-37(65)25(3)75-59/h13-16,24-29,33-34,38-46,53-59,63,68-69H,12,17-23H2,1-11H3/t24-,25-,26-,27-,28-,29-,33-,34-,38-,39-,40+,41+,42+,43+,44+,45+,46+,53+,54-,55+,56+,57-,58-,59-,60+/m1/s1.

What are the key properties of (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1165.29 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 163066169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).