(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione

C28H24O11 — CID 102470958

IUPAC(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
SMILESCCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4ccc(O)c(O)c4c(=O)c2c1O)[C@H](O)[C@H]3O
InChIInChI=1S/C28H24O11/c1-3-4-10-7-9-8-11-15(22(32)14(9)28(36)38-10)17-18(25(35)20(11)30)26(37-2)27-19(24(17)34)23(33)16-13(39-27)6-5-12(29)21(16)31/h5-6,8,10,20,25,29-32,34-35H,3-4,7H2,1-2H3/t10?,20-,25-/m0/s1
InChIKeyRBJJDEUAQRKCOH-AJMFVKTASA-N
MW536.49 g/mol
LogP3.41
Rot. Bonds3

About (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione

(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione (PubChem CID 102470958) has the molecular formula C28H24O11 and a molecular weight of 536.49 g/mol. Its IUPAC name is (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione.

Molecular Properties

Compound Name(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
PubChem CID102470958
Molecular FormulaC28H24O11
Molecular Weight536.49 g/mol
Exact Mass536.13
IUPAC Name(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
SMILESCCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4ccc(O)c(O)c4c(=O)c2c1O)[C@H](O)[C@H]3O
InChIInChI=1S/C28H24O11/c1-3-4-10-7-9-8-11-15(22(32)14(9)28(36)38-10)17-18(25(35)20(11)30)26(37-2)27-19(24(17)34)23(33)16-13(39-27)6-5-12(29)21(16)31/h5-6,8,10,20,25,29-32,34-35H,3-4,7H2,1-2H3/t10?,20-,25-/m0/s1
InChIKeyRBJJDEUAQRKCOH-AJMFVKTASA-N
XLogP3.41
TPSA187.12 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione with MolForge

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Related Compounds

(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470959
3,12,13,22,26-pentahydroxy-19-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18,20,22,25-nonaene-5,24-dione
CID 163019978
10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide
CID 101408448
(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one
CID 42642973
(7R,8S,13R)-3,8,13,19,26-pentahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 162958637
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 11012219
(7R,13R)-3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 132512210
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
[(7S,13R)-3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl] acetate
CID 162910822
(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one
CID 53392495

Frequently Asked Questions

What is the IUPAC name of (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione?
The IUPAC name of (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione (CID 102470958) is (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione.
What is the SMILES notation for (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione?
The canonical SMILES for (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione is CCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4ccc(O)c(O)c4c(=O)c2c1O)[C@H](O)[C@H]3O.
What is the InChIKey of (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione?
The InChIKey is RBJJDEUAQRKCOH-AJMFVKTASA-N. The full InChI is InChI=1S/C28H24O11/c1-3-4-10-7-9-8-11-15(22(32)14(9)28(36)38-10)17-18(25(35)20(11)30)26(37-2)27-19(24(17)34)23(33)16-13(39-27)6-5-12(29)21(16)31/h5-6,8,10,20,25,29-32,34-35H,3-4,7H2,1-2H3/t10?,20-,25-/m0/s1.
What are the key properties of (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione?
(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione has a molecular weight of 536.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione is sourced from PubChem (CID 102470958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).