(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C41H74O8 — CID 59078374

IUPAC(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](C)[C@@]1(O)CC
InChIInChI=1S/C41H74O8/c1-17-32-41(44,18-2)29(10)26(7)34(42)23(4)20-40(15,16)36(49-38-25(6)22(3)19-24(5)45-38)27(8)35(28(9)37(43)47-32)48-33-21-39(13,14)30(11)31(12)46-33/h22-33,35-36,38,44H,17-21H2,1-16H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33?,35-,36+,38?,41-/m0/s1
InChIKeyRRFNCAPIDSWQKV-KMMHEISWSA-N
MW695.03 g/mol
LogP8.60
Rot. Bonds6

About (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 59078374) has the molecular formula C41H74O8 and a molecular weight of 695.03 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID59078374
Molecular FormulaC41H74O8
Molecular Weight695.03 g/mol
Exact Mass694.54
IUPAC Name(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](C)[C@@]1(O)CC
InChIInChI=1S/C41H74O8/c1-17-32-41(44,18-2)29(10)26(7)34(42)23(4)20-40(15,16)36(49-38-25(6)22(3)19-24(5)45-38)27(8)35(28(9)37(43)47-32)48-33-21-39(13,14)30(11)31(12)46-33/h22-33,35-36,38,44H,17-21H2,1-16H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33?,35-,36+,38?,41-/m0/s1
InChIKeyRRFNCAPIDSWQKV-KMMHEISWSA-N
XLogP8.60
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-alpha-Mycarosylerythronolide B
CID 441108
Lankamycin
CID 15560071
Antibiotic A-31438
CID 308371
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
Desacetyllankamycin
CID 198134
[12-(5-Acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 15560070
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546379
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 122781
3-O-(alpha-L-oleandrosyl)erythronolide B
CID 10218311
Glucolipsin A
CID 72823647
Glucolipsin B
CID 85175695
Antibiotic RP-23672
CID 216479

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 59078374) is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](C)[C@@]1(O)CC.
What is the InChIKey of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is RRFNCAPIDSWQKV-KMMHEISWSA-N. The full InChI is InChI=1S/C41H74O8/c1-17-32-41(44,18-2)29(10)26(7)34(42)23(4)20-40(15,16)36(49-38-25(6)22(3)19-24(5)45-38)27(8)35(28(9)37(43)47-32)48-33-21-39(13,14)30(11)31(12)46-33/h22-33,35-36,38,44H,17-21H2,1-16H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33?,35-,36+,38?,41-/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 695.03 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11,12-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59078374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).