(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

C21H32O11 — CID 177427007

IUPAC(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESCC(CO)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@]3(O)[C@H](OC4OC(CO)C(O)C(O)C4O)O[C@H]2[C@]13C
InChIInChI=1S/C21H32O11/c1-7(5-22)10-11-8-3-4-21(28)19(31-16(20(8,21)2)15(10)30-17(11)27)32-18-14(26)13(25)12(24)9(6-23)29-18/h7-16,18-19,22-26,28H,3-6H2,1-2H3/t7?,8-,9?,10-,11+,12?,13?,14?,15+,16+,18?,19-,20-,21-/m0/s1
InChIKeyMGRBBEDMSFDHDC-RYXNAAQLSA-N
MW460.48 g/mol
LogP-2.53
Rot. Bonds5

About (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (PubChem CID 177427007) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.

Molecular Properties

Compound Name(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID177427007
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESCC(CO)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@]3(O)[C@H](OC4OC(CO)C(O)C(O)C4O)O[C@H]2[C@]13C
InChIInChI=1S/C21H32O11/c1-7(5-22)10-11-8-3-4-21(28)19(31-16(20(8,21)2)15(10)30-17(11)27)32-18-14(26)13(25)12(24)9(6-23)29-18/h7-16,18-19,22-26,28H,3-6H2,1-2H3/t7?,8-,9?,10-,11+,12?,13?,14?,15+,16+,18?,19-,20-,21-/m0/s1
InChIKeyMGRBBEDMSFDHDC-RYXNAAQLSA-N
XLogP-2.53
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.48
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one with MolForge

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Related Compounds

(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
(1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one
CID 44559639
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 163185656
2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 146771938
(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 165063462
3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 14733721
(3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936725
(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 5460047
(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936726
(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 167346731
2-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 163025782

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The IUPAC name of (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (CID 177427007) is (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.
What is the SMILES notation for (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The canonical SMILES for (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is CC(CO)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@]3(O)[C@H](OC4OC(CO)C(O)C(O)C4O)O[C@H]2[C@]13C.
What is the InChIKey of (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The InChIKey is MGRBBEDMSFDHDC-RYXNAAQLSA-N. The full InChI is InChI=1S/C21H32O11/c1-7(5-22)10-11-8-3-4-21(28)19(31-16(20(8,21)2)15(10)30-17(11)27)32-18-14(26)13(25)12(24)9(6-23)29-18/h7-16,18-19,22-26,28H,3-6H2,1-2H3/t7?,8-,9?,10-,11+,12?,13?,14?,15+,16+,18?,19-,20-,21-/m0/s1.
What are the key properties of (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one has a molecular weight of 460.48 g/mol, XLogP of -2.53, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is sourced from PubChem (CID 177427007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).