(3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C41H76N2O15 — CID 139665788

About (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 139665788) has the molecular formula C41H76N2O15 and a molecular weight of 837.06 g/mol. Its IUPAC name is (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 139665788
• Molecular Formula: C41H76N2O15
• Molecular Weight: 837.06 g/mol
• Exact Mass: 836.52
• IUPAC Name: (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(N(CCO)CCO)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C41H76N2O15/c1-14-28-41(10,52)32(48)24(4)30(46)22(2)20-38(7,51)34(58-36-31(47)27(42(11)12)19-23(3)54-36)25(5)35(40(9,37(50)56-28)43(15-17-44)16-18-45)57-29-21-39(8,53-13)33(49)26(6)55-29/h22-29,31-36,44-45,47-49,51-52H,14-21H2,1-13H3/t22-,23+,24+,25-,26+,27-,28-,29?,31+,32-,33+,34-,35+,36?,38-,39-,40+,41-/m1/s1
• InChIKey: LSTBANUCBBSZGT-YYFNSECFSA-N
• XLogP: 0.19
• TPSA: 237.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.06
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 139665788) is (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@@](C)(N(CCO)CCO)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is LSTBANUCBBSZGT-YYFNSECFSA-N. The full InChI is InChI=1S/C41H76N2O15/c1-14-28-41(10,52)32(48)24(4)30(46)22(2)20-38(7,51)34(58-36-31(47)27(42(11)12)19-23(3)54-36)25(5)35(40(9,37(50)56-28)43(15-17-44)16-18-45)57-29-21-39(8,53-13)33(49)26(6)55-29/h22-29,31-36,44-45,47-49,51-52H,14-21H2,1-13H3/t22-,23+,24+,25-,26+,27-,28-,29?,31+,32-,33+,34-,35+,36?,38-,39-,40+,41-/m1/s1.

What are the key properties of (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 837.06 g/mol, XLogP of 0.19, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-3-[bis(2-hydroxyethyl)amino]-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 139665788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).