(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one

C29H36O9 — CID 163019828

IUPAC(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one
SMILESC[C@@]12C[C@H]3O[C@]45OCO[C@@H]4CCO[C@@H]5O[C@H]3C=C1CC[C@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C29H36O9/c1-26-12-21-20(37-25-29(38-21)23(6-8-33-25)35-14-36-29)10-16(26)3-4-18-19(26)11-22(30)27(2)17(5-7-28(18,27)32)15-9-24(31)34-13-15/h9-10,17-21,23,25,32H,3-8,11-14H2,1-2H3/t17-,18+,19+,20+,21-,23-,25-,26-,27+,28+,29-/m1/s1
InChIKeyPNPIICKZCCMCBC-VZMNEZBZSA-N
MW528.60 g/mol
LogP2.55
Rot. Bonds1

About (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one

(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one (PubChem CID 163019828) has the molecular formula C29H36O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one.

Molecular Properties

Compound Name(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one
PubChem CID163019828
Molecular FormulaC29H36O9
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one
SMILESC[C@@]12C[C@H]3O[C@]45OCO[C@@H]4CCO[C@@H]5O[C@H]3C=C1CC[C@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C29H36O9/c1-26-12-21-20(37-25-29(38-21)23(6-8-33-25)35-14-36-29)10-16(26)3-4-18-19(26)11-22(30)27(2)17(5-7-28(18,27)32)15-9-24(31)34-13-15/h9-10,17-21,23,25,32H,3-8,11-14H2,1-2H3/t17-,18+,19+,20+,21-,23-,25-,26-,27+,28+,29-/m1/s1
InChIKeyPNPIICKZCCMCBC-VZMNEZBZSA-N
XLogP2.55
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one with MolForge

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Related Compounds

3-[(3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one
CID 15454172
3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one
CID 102239742
[10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 163062526
9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one
CID 162860617
[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 101421378
[(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 16736470
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 26765
3-[(8S,9R,10S,13R,14S,17S)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 125032558
(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 124770517
3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 172952635
3-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70046157

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one?
The IUPAC name of (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one (CID 163019828) is (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one.
What is the SMILES notation for (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one?
The canonical SMILES for (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one is C[C@@]12C[C@H]3O[C@]45OCO[C@@H]4CCO[C@@H]5O[C@H]3C=C1CC[C@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one?
The InChIKey is PNPIICKZCCMCBC-VZMNEZBZSA-N. The full InChI is InChI=1S/C29H36O9/c1-26-12-21-20(37-25-29(38-21)23(6-8-33-25)35-14-36-29)10-16(26)3-4-18-19(26)11-22(30)27(2)17(5-7-28(18,27)32)15-9-24(31)34-13-15/h9-10,17-21,23,25,32H,3-8,11-14H2,1-2H3/t17-,18+,19+,20+,21-,23-,25-,26-,27+,28+,29-/m1/s1.
What are the key properties of (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one?
(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one has a molecular weight of 528.60 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one is sourced from PubChem (CID 163019828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).