(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one

C20H30O8 — CID 10949344

IUPAC(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one
SMILESCC(C)[C@]12O[C@@]1(C)[C@@]1(O)[C@@](O)([C@H]2O)[C@@]2(C)CC(=O)O[C@@]13[C@H](O)[C@@H](C)CC[C@]23O
InChIInChI=1S/C20H30O8/c1-9(2)17-13(23)18(25)14(4)8-11(21)27-19(20(18,26)15(17,5)28-17)12(22)10(3)6-7-16(14,19)24/h9-10,12-13,22-26H,6-8H2,1-5H3/t10-,12+,13-,14-,15+,16-,17+,18+,19+,20+/m0/s1
InChIKeyAWUWXDWDCQRILN-IRNKUAGOSA-N
MW398.45 g/mol
LogP-0.77
Rot. Bonds1

About (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one

(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one (PubChem CID 10949344) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one
PubChem CID10949344
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one
SMILESCC(C)[C@]12O[C@@]1(C)[C@@]1(O)[C@@](O)([C@H]2O)[C@@]2(C)CC(=O)O[C@@]13[C@H](O)[C@@H](C)CC[C@]23O
InChIInChI=1S/C20H30O8/c1-9(2)17-13(23)18(25)14(4)8-11(21)27-19(20(18,26)15(17,5)28-17)12(22)10(3)6-7-16(14,19)24/h9-10,12-13,22-26H,6-8H2,1-5H3/t10-,12+,13-,14-,15+,16-,17+,18+,19+,20+/m0/s1
InChIKeyAWUWXDWDCQRILN-IRNKUAGOSA-N
XLogP-0.77
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one with MolForge

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Related Compounds

2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate
CID 162789552
(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol
CID 129276305
(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate
CID 6442951
(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
CID 162829703
[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 134694876
[(1R,2R,3S,6S,7S,9S,10R,11R,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 6610313
[(1S,2S,3S,6S,7S,9S,10R,11S,12S,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 58918740
[(1R,2R,3S,6R,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 162906451
(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione
CID 177497028
[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate
CID 137324724
(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
CID 162915612
[(1R,2R,5R,6S,7S,8S,11S,12R)-12-(3-aminopropanoyloxy)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
CID 10347420

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one?
The IUPAC name of (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one (CID 10949344) is (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one.
What is the SMILES notation for (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one?
The canonical SMILES for (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one is CC(C)[C@]12O[C@@]1(C)[C@@]1(O)[C@@](O)([C@H]2O)[C@@]2(C)CC(=O)O[C@@]13[C@H](O)[C@@H](C)CC[C@]23O.
What is the InChIKey of (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one?
The InChIKey is AWUWXDWDCQRILN-IRNKUAGOSA-N. The full InChI is InChI=1S/C20H30O8/c1-9(2)17-13(23)18(25)14(4)8-11(21)27-19(20(18,26)15(17,5)28-17)12(22)10(3)6-7-16(14,19)24/h9-10,12-13,22-26H,6-8H2,1-5H3/t10-,12+,13-,14-,15+,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one?
(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one has a molecular weight of 398.45 g/mol, XLogP of -0.77, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one is sourced from PubChem (CID 10949344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).