(7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C60H80N2O22 — CID 90476879

About (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 90476879) has the molecular formula C60H80N2O22 and a molecular weight of 1181.29 g/mol. Its IUPAC name is (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 90476879
• Molecular Formula: C60H80N2O22
• Molecular Weight: 1181.29 g/mol
• Exact Mass: 1180.52
• IUPAC Name: (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-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)c2c(O)c3c(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/C60H80N2O22/c1-12-60(70)22-39(79-40-16-30(61(8)9)53(25(4)71-40)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3/t23-,24-,25-,26-,27-,28-,30-,31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,53+,54+,55+,56+,57+,58-,59-,60+/m0/s1
• InChIKey: MUVMZSPKUBTGDH-BDULEGKJSA-N
• XLogP: 4.12
• TPSA: 284.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.29
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 90476879) is (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-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)c2c(O)c3c(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,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is MUVMZSPKUBTGDH-BDULEGKJSA-N. The full InChI is InChI=1S/C60H80N2O22/c1-12-60(70)22-39(79-40-16-30(61(8)9)53(25(4)71-40)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3/t23-,24-,25-,26-,27-,28-,30-,31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,53+,54+,55+,56+,57+,58-,59-,60+/m0/s1.

What are the key properties of (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1181.29 g/mol, XLogP of 4.12, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-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-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 90476879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).