but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one

C38H71NO8 — CID 145467573

IUPACbut-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
SMILESCC.CC#CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)C(C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)/C(=N\OC)C(C)C(O)C1(C)C
InChIInChI=1S/C32H59NO8.C4H6.C2H6/c1-14-24-30(8,9)28(34)20(4)26(33-38-13)18(2)15-31(10,36)16-19(3)27(21(5)29(35)40-24)41-25-17-32(11,37-12)22(6)23(7)39-25;1-3-4-2;1-2/h18-25,27-28,34,36H,14-17H2,1-13H3;1-2H3;1-2H3/b33-26+;;/t18-,19-,20?,21-,22+,23?,24-,25+,27+,28?,31-,32-;;/m1../s1
InChIKeyBHXGVSOMMDSUBP-OPAONGDESA-N
MW669.99 g/mol
LogP7.40
Rot. Bonds5

About but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one

but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one (PubChem CID 145467573) has the molecular formula C38H71NO8 and a molecular weight of 669.99 g/mol. Its IUPAC name is but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Namebut-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
PubChem CID145467573
Molecular FormulaC38H71NO8
Molecular Weight669.99 g/mol
Exact Mass669.52
IUPAC Namebut-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
SMILESCC.CC#CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)C(C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)/C(=N\OC)C(C)C(O)C1(C)C
InChIInChI=1S/C32H59NO8.C4H6.C2H6/c1-14-24-30(8,9)28(34)20(4)26(33-38-13)18(2)15-31(10,36)16-19(3)27(21(5)29(35)40-24)41-25-17-32(11,37-12)22(6)23(7)39-25;1-3-4-2;1-2/h18-25,27-28,34,36H,14-17H2,1-13H3;1-2H3;1-2H3/b33-26+;;/t18-,19-,20?,21-,22+,23?,24-,25+,27+,28?,31-,32-;;/m1../s1
InChIKeyBHXGVSOMMDSUBP-OPAONGDESA-N
XLogP7.40
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.99
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348
but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane
CID 145466969
(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134365426
(3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one
CID 121370487
[(2R,4R,5R,7R,9S,10R,11R,12S,13R)-10-[[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]methyl]-2-ethyl-4,9-dihydroxy-12-[(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,3,5,7,9,11,13-heptamethyl-14-oxo-oxacyclotetradec-6-ylidene]vanadium
CID 58665229
(3R,4S,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one
CID 59154619
(3R,4S,5R,7R,9R,11R,12R,13S,14R)-14-ethyl-6,7,12,13-tetrahydroxy-4-[(2R,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 170456281
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 118136867
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-10-(2-bromoethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177389719
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 134990653
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-methylidene-oxacyclotetradecan-2-one
CID 91461185

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?
The IUPAC name of but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one (CID 145467573) is but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one is CC.CC#CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)C(C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)/C(=N\OC)C(C)C(O)C1(C)C.
What is the InChIKey of but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?
The InChIKey is BHXGVSOMMDSUBP-OPAONGDESA-N. The full InChI is InChI=1S/C32H59NO8.C4H6.C2H6/c1-14-24-30(8,9)28(34)20(4)26(33-38-13)18(2)15-31(10,36)16-19(3)27(21(5)29(35)40-24)41-25-17-32(11,37-12)22(6)23(7)39-25;1-3-4-2;1-2/h18-25,27-28,34,36H,14-17H2,1-13H3;1-2H3;1-2H3/b33-26+;;/t18-,19-,20?,21-,22+,23?,24-,25+,27+,28?,31-,32-;;/m1../s1.
What are the key properties of but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?
but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one has a molecular weight of 669.99 g/mol, XLogP of 7.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 145467573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).