(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone

C27H30O10 — CID 58594647

IUPAC(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone
SMILESCC12CC(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@@]3(O)CCC4C(CC5OC56CC=CC(=O)[C@]46C)[C@@]4(O)O[C@@]13C2C4=O
InChIInChI=1S/C27H30O10/c1-21-10-16(34-17(29)11-21)23(3)27-18(21)19(30)26(33,37-27)13-9-15-25(35-15)7-4-5-14(28)22(25,2)12(13)6-8-24(27,32)20(31)36-23/h4-5,12-13,15-16,18,32-33H,6-11H2,1-3H3/t12?,13?,15?,16-,18?,21?,22+,23+,24+,25?,26-,27+/m1/s1
InChIKeyBKSWTFQITXKMCN-QHBITNSSSA-N
MW514.53 g/mol
LogP0.50
Rot. Bonds

About (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone

(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone (PubChem CID 58594647) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone.

Molecular Properties

Compound Name(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone
PubChem CID58594647
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Name(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone
SMILESCC12CC(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@@]3(O)CCC4C(CC5OC56CC=CC(=O)[C@]46C)[C@@]4(O)O[C@@]13C2C4=O
InChIInChI=1S/C27H30O10/c1-21-10-16(34-17(29)11-21)23(3)27-18(21)19(30)26(33,37-27)13-9-15-25(35-15)7-4-5-14(28)22(25,2)12(13)6-8-24(27,32)20(31)36-23/h4-5,12-13,15-16,18,32-33H,6-11H2,1-3H3/t12?,13?,15?,16-,18?,21?,22+,23+,24+,25?,26-,27+/m1/s1
InChIKeyBKSWTFQITXKMCN-QHBITNSSSA-N
XLogP0.50
TPSA148.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4R,6S,11R,12S,15R,18S,19R,20S,21S,23R,26R)-15,26-dihydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
CID 73350641
(4R,6S,11R,15R,20S,21S,23R,26R)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
CID 23307832
(4S,6S,11R,15R,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
CID 146032709
(1S,3R,5R,9R,14R,18S,21S,22R,25R)-5,9,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacos-11-ene-13,19,24,27-tetrone
CID 91351492
(1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
CID 90264483
(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
CID 10627501
(1S,2S,3S,5S,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
CID 162980511
(1S,2S,3R,5S,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
CID 162980510
(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
CID 134715212
(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-15-chloro-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22-trione
CID 44559905
(1R,2S,5R,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22-trione
CID 44559903
(1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone
CID 177384147

Frequently Asked Questions

What is the IUPAC name of (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone?
The IUPAC name of (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone (CID 58594647) is (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone.
What is the SMILES notation for (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone?
The canonical SMILES for (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone is CC12CC(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@@]3(O)CCC4C(CC5OC56CC=CC(=O)[C@]46C)[C@@]4(O)O[C@@]13C2C4=O.
What is the InChIKey of (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone?
The InChIKey is BKSWTFQITXKMCN-QHBITNSSSA-N. The full InChI is InChI=1S/C27H30O10/c1-21-10-16(34-17(29)11-21)23(3)27-18(21)19(30)26(33,37-27)13-9-15-25(35-15)7-4-5-14(28)22(25,2)12(13)6-8-24(27,32)20(31)36-23/h4-5,12-13,15-16,18,32-33H,6-11H2,1-3H3/t12?,13?,15?,16-,18?,21?,22+,23+,24+,25?,26-,27+/m1/s1.
What are the key properties of (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone?
(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone has a molecular weight of 514.53 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone is sourced from PubChem (CID 58594647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).