Calbistrin B

C31H40O8 — CID 6438424

IUPAC(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
SMILESC[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]3([C@@]2(C(=O)C[C@@H](O3)O)C)C)OC(=O)C(C)C(/C(=C/C=C/C(=C\C=C\C(=O)O)/C)/C)O
InChIInChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1
InChIKeyYKPRQPBIYQBKND-YEFXOKEYSA-N
MW540.60 g/mol
LogP4.00
Rot. Bonds9

About Calbistrin B

Calbistrin B (PubChem CID 6438424) has the molecular formula C31H40O8 and a molecular weight of 540.60 g/mol. Its IUPAC name is (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound NameCalbistrin B
PubChem CID6438424
Molecular FormulaC31H40O8
Molecular Weight540.60 g/mol
Exact Mass540.27
IUPAC Name(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
SMILESC[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]3([C@@]2(C(=O)C[C@@H](O3)O)C)C)OC(=O)C(C)C(/C(=C/C=C/C(=C\C=C\C(=O)O)/C)/C)O
InChIInChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1
InChIKeyYKPRQPBIYQBKND-YEFXOKEYSA-N
XLogP4.00
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity1170

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

leucasperones A
CID 11843975
Calbistrin A
CID 6438423
Byrostatin 1
CID 44421609
(1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613662
(2E,4E,6E,8E,10R,11S)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
CID 15222804
[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl] (E,2S,3R)-3-hydroxy-2,4-dimethyl-8-oxonon-4-enoate
CID 145966517
Leucasperone B
CID 11844108
(1S,9R,12R,13S,16R)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 60151312
Phomanolide E
CID 145721010
(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 163187896
Halstoctacosanolide A
CID 10259958
[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
CID 154496888

Frequently Asked Questions

What is the IUPAC name of Calbistrin B?
The IUPAC name of Calbistrin B (CID 6438424) is (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for Calbistrin B?
The canonical SMILES for Calbistrin B is C[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]3([C@@]2(C(=O)C[C@@H](O3)O)C)C)OC(=O)C(C)C(/C(=C/C=C/C(=C\C=C\C(=O)O)/C)/C)O.
What is the InChIKey of Calbistrin B?
The InChIKey is YKPRQPBIYQBKND-YEFXOKEYSA-N. The full InChI is InChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1.
What are the key properties of Calbistrin B?
Calbistrin B has a molecular weight of 540.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Calbistrin B is sourced from PubChem (CID 6438424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).