(3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one

C25H47NO8 — CID 139311403

IUPAC(3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCO[C@H]1CCCN(C)[C@H](C)[C@@H](O)[C@H](O)COC(=O)[C@H](C)[C@@H](C2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O
InChIInChI=1S/C25H47NO8/c1-13-11-20(34-17(5)22(13)28)21-14(2)23(29)19(32-7)9-8-10-26(6)16(4)24(30)18(27)12-33-25(31)15(21)3/h13-24,27-30H,8-12H2,1-7H3/t13-,14-,15+,16+,17-,18+,19-,20?,21-,22+,23+,24+/m0/s1
InChIKeyJPNUBJNLTNMZSY-YQYJLDJDSA-N
MW489.65 g/mol
LogP0.80
Rot. Bonds2

About (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one

(3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 139311403) has the molecular formula C25H47NO8 and a molecular weight of 489.65 g/mol. Its IUPAC name is (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID139311403
Molecular FormulaC25H47NO8
Molecular Weight489.65 g/mol
Exact Mass489.33
IUPAC Name(3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCO[C@H]1CCCN(C)[C@H](C)[C@@H](O)[C@H](O)COC(=O)[C@H](C)[C@@H](C2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O
InChIInChI=1S/C25H47NO8/c1-13-11-20(34-17(5)22(13)28)21-14(2)23(29)19(32-7)9-8-10-26(6)16(4)24(30)18(27)12-33-25(31)15(21)3/h13-24,27-30H,8-12H2,1-7H3/t13-,14-,15+,16+,17-,18+,19-,20?,21-,22+,23+,24+/m0/s1
InChIKeyJPNUBJNLTNMZSY-YQYJLDJDSA-N
XLogP0.80
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(3R,4R,5R,10S,12S,14R)-3,4-dihydroxy-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
CID 139311406
6-methoxy-2,4-dimethyloxan-3-ol
CID 58831559
16-hydroxy-3,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
CID 163122501
(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
CID 57128049
(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone
CID 6419645
3,4-dimethyloxolan-2-one
CID 15090448
4-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 166761639
methyl N-(1,2-dimethylpiperidin-3-yl)carbamate
CID 126988217
(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
CID 139311404
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide
CID 110126047
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 121007446
2-methoxy-6-propan-2-ylcyclohexan-1-ol
CID 140573404

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one (CID 139311403) is (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one is CO[C@H]1CCCN(C)[C@H](C)[C@@H](O)[C@H](O)COC(=O)[C@H](C)[C@@H](C2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O.
What is the InChIKey of (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is JPNUBJNLTNMZSY-YQYJLDJDSA-N. The full InChI is InChI=1S/C25H47NO8/c1-13-11-20(34-17(5)22(13)28)21-14(2)23(29)19(32-7)9-8-10-26(6)16(4)24(30)18(27)12-33-25(31)15(21)3/h13-24,27-30H,8-12H2,1-7H3/t13-,14-,15+,16+,17-,18+,19-,20?,21-,22+,23+,24+/m0/s1.
What are the key properties of (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
(3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 489.65 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,10S,11R,12S,13S,14R)-3,4,11-trihydroxy-13-[(4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]-10-methoxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 139311403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).