(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

C28H34O10 — CID 91351492

IUPAC(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
SMILESC[C@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@@](O)(CCC1C3CC[C@@]3(O)CC=CC(=O)[C@]13C)C(=O)O[C@@]24C
InChIInChI=1S/C28H34O10/c1-13-20(31)36-17-12-22(13,2)18-19(30)27(35)15-7-10-25(33)9-5-6-16(29)23(25,3)14(15)8-11-26(34)21(32)37-24(17,4)28(18,26)38-27/h5-6,13-15,17-18,33-35H,7-12H2,1-4H3/t13-,14?,15?,17+,18?,22+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyZRUCSONDAUYDSW-OBWKUQEUSA-N
MW530.57 g/mol
LogP0.73
Rot. Bonds

About (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

(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 (PubChem CID 91351492) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91351492
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name(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
SMILESC[C@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@@](O)(CCC1C3CC[C@@]3(O)CC=CC(=O)[C@]13C)C(=O)O[C@@]24C
InChIInChI=1S/C28H34O10/c1-13-20(31)36-17-12-22(13,2)18-19(30)27(35)15-7-10-25(33)9-5-6-16(29)23(25,3)14(15)8-11-26(34)21(32)37-24(17,4)28(18,26)38-27/h5-6,13-15,17-18,33-35H,7-12H2,1-4H3/t13-,14?,15?,17+,18?,22+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyZRUCSONDAUYDSW-OBWKUQEUSA-N
XLogP0.73
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
CID 98483436
(1R,2S,5S,8S,9R,17R,18R,21S,24S,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
CID 163342441
[(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate
CID 42610671
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@@](O)(CCC1C3CC[C@@]3(O)CC=CC(=O)[C@]13C)C(=O)O[C@@]24C.
What is the InChIKey of (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?
The InChIKey is ZRUCSONDAUYDSW-OBWKUQEUSA-N. The full InChI is InChI=1S/C28H34O10/c1-13-20(31)36-17-12-22(13,2)18-19(30)27(35)15-7-10-25(33)9-5-6-16(29)23(25,3)14(15)8-11-26(34)21(32)37-24(17,4)28(18,26)38-27/h5-6,13-15,17-18,33-35H,7-12H2,1-4H3/t13-,14?,15?,17+,18?,22+,23-,24-,25-,26+,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.57 g/mol, XLogP of 0.73, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91351492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).